lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1
InChIKey: PPSNFPASKFYPMN-SECBINFHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Functional Assay: Chinese Hamster Ovary recombinant cells expressing the human NK-3 receptor and a construct that encodes the photoprotein apoaequorin were used for this assay. The antagonist activity of compounds of the invention is measured following pre-incubation (3 minutes) of the compound (at various concentrations) with the cells, followed by addition of the reference agonist (NKA) at a final concentration equivalent to the EC80 (3 nM) and recording of emitted light (FDSS 6000 Hamamatsu) over the subsequent 90-second period. The intensity of the emitted light is integrated using the reader software. Compound antagonist activity is measured based on the concentration-dependent inhibition of the luminescence response to the addition of Neurokinin A.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 358.4, ALogP 2.46, HBA 7, HBD 0, PSA 76.8, QED 0.7
Compound (SMILES): Cc1noc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1
InChIKey: MRAPDPPDTOESHB-SECBINFHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding Assay: The affinity of compounds of the invention for the NK-2 receptor was evaluated in CHO recombinant cells which express the human NK-2 receptor. Membrane suspensions were prepared from these cells. The following radioligand [125I]-Neurokinin A (PerkinElmer Cat#NEX252) was used in this assay. Binding assays were performed in a 25 mM HEPES/1 mM CaCl2/5 mM MgCl2/0.5% BSA/10 μg/ml saponin, at pH 7.4. Binding assays consisted of 25 μl of membrane suspension (approximately 3.75 μg of protein/well in a 96 well plate), 50 μl of compound or reference ligand (Neurokinin A) at increasing concentrations (diluted in assay buffer) and 0.1 nM [125I]-Neurokinin A. The plate was incubated 60 min at 25° C. in a water bath and then filtered over GF/C filters (Perkin Elmer, 6005174, presoaked in assay buffer without saponine for 2 h at room temperature) with a Filtration unit (Perkin Elmer). The radioactivity retained on the filters was measured by using the TopCount-NXT reader (Packard).
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.33, ALogP 1.99, HBA 7, HBD 0, PSA 89.94, QED 0.71
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)C3)n1
InChIKey: UHNVQJPBRBMNNN-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Radioligand Binding Assay: NK-2/NK-3: The affinity of compounds of the invention for the NK-2 receptor was evaluated in CHO recombinant cells which express the human NK-2 receptor. Membrane suspensions were prepared from these cells. The following radioligand [125I]-Neurokinin A (PerkinElmer Cat#NEX252) was used in this assay. Binding assays were performed in a 25 mM HEPES/1 mM CaCl2/5 mM MgCl2/0.5% BSA/10 μg/ml saponin, at pH 7.4. Binding assays consisted of 25 μl of membrane suspension (approximately 3.75 μg of protein/well in a 96 well plate), 50 μl of compound or reference ligand (Neurokinin A) at increasing concentrations (diluted in assay buffer) and 0.1 nM [125I]-Neurokinin A. The plate was incubated 60 min at 25° C. in a water bath and then filtered over GF/C filters (Perkin Elmer, 6005174, presoaked in assay buffer without saponine for 2 h at room temperature) with a Filtration unit (Perkin Elmer). The radioactivity retained on the filters was measured by using the TopCount-NXT reader (Packard). Competition curves were obtained for compounds of the invention and the concentrations of compounds which displaced 50% of bound radioligand (IC50) were determined and then apparent inhibition constant Ki values were calculated by the following equation: Ki=IC50/(1-1+[L]/KD) where [L] is the concentration of free radioligand and KD is its dissociation constant at the receptor, derived from saturation binding experiments (Cheng and Prusoff, 1973).
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 344.38, ALogP 1.9, HBA 7, HBD 0, PSA 76.8, QED 0.71
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(Cl)cc2)[C@@H]3C)n1
InChIKey: ZMIOQWILBZBCHW-SECBINFHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 374.86, ALogP 2.98, HBA 7, HBD 0, PSA 76.8, QED 0.69
Compound (SMILES): C[C@@H]1c2nnc(-c3nc(C(F)(F)F)ns3)n2CCN1C(=O)c1ccc(F)cc1
InChIKey: RLKUYZTZCXMODG-MRVPVSSYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 412.37, ALogP 3.17, HBA 7, HBD 0, PSA 76.8, QED 0.6
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccccc2)[C@@H]3C)n1
InChIKey: HQFWWFCJWZXHFM-SNVBAGLBSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Functional Assay: Chinese Hamster Ovary recombinant cells expressing the human NK-3 receptor and a construct that encodes the photoprotein apoaequorin were used for this assay. The antagonist activity of compounds of the invention is measured following pre-incubation (3 minutes) of the compound (at various concentrations) with the cells, followed by addition of the reference agonist (NKA) at a final concentration equivalent to the EC80 (3 nM) and recording of emitted light (FDSS 6000 Hamamatsu) over the subsequent 90-second period. The intensity of the emitted light is integrated using the reader software. Compound antagonist activity is measured based on the concentration-dependent inhibition of the luminescence response to the addition of Neurokinin A.
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 340.41, ALogP 2.32, HBA 7, HBD 0, PSA 76.8, QED 0.72
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3CCO)n1
InChIKey: SZEYAOKHLPDWFZ-CYBMUJFWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.43, ALogP 1.82, HBA 8, HBD 1, PSA 97.03, QED 0.73
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CCC1
InChIKey: UKBGBACORPRCGG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of wild type GST-tagged ULK1 (unknown origin) after 5 mins in presence of gamma-[32]P-ATP by immunoblot analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 464.61, ALogP 3.65, HBA 7, HBD 3, PSA 91.41, QED 0.44
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1
InChIKey: PPSNFPASKFYPMN-SECBINFHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Competitive Binding Assay: The affinity of compounds of the invention for the human NK-3 receptor was determined by measuring the ability of compounds of the invention to competitively and reversibly displace a well-characterized NK-3 radioligand in a concentration-dependent manner.3H-SB222200 Binding Competition Assay with Human NK-3 ReceptorThe ability of compounds of the invention to inhibit the binding of the NK-3 receptor selective antagonist 3H-SB222200 was assessed by an in vitro radioligand binding assay. Membranes were prepared from Chinese hamster ovary recombinant cells stably expressing the human NK-3 receptor. The membranes were incubated with 5 nM 3H-SB222200 (ARC) in a HEPES 25 mM/NaCl 0.1M/CaCl2 1 mM/MgCl2 5 mM/BSA 0.5%/Saponin 10 μg/ml buffer at pH 7.4 and various concentrations of compounds of the invention. The amount of 3H-SB222200 bound to the receptor was determined after filtration by the quantification of membrane associated radioactivity using the TopCount-NXT reader (Packard).
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 358.4, ALogP 2.46, HBA 7, HBD 0, PSA 76.8, QED 0.7
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(Cl)cc2)[C@@H]3C)n1
InChIKey: ZMIOQWILBZBCHW-SECBINFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 374.86, ALogP 2.98, HBA 7, HBD 0, PSA 76.8, QED 0.69
Compound (SMILES): C[C@@H]1c2nnc(-c3nc(C(F)(F)F)ns3)n2CCN1C(=O)c1ccc(F)cc1
InChIKey: RLKUYZTZCXMODG-MRVPVSSYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Binding affinity to rat NK3R
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 412.37, ALogP 3.17, HBA 7, HBD 0, PSA 76.8, QED 0.6
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccccc2)[C@@H]3C)n1
InChIKey: HQFWWFCJWZXHFM-SNVBAGLBSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Competitive Binding Assay: The affinity of compounds of the invention for the human NK-3 receptor was determined by measuring the ability of compounds of the invention to competitively and reversibly displace a well-characterized NK-3 radioligand in a concentration-dependent manner.3H-SB222200 Binding Competition Assay with Human NK-3 ReceptorThe ability of compounds of the invention to inhibit the binding of the NK-3 receptor selective antagonist 3H-SB222200 was assessed by an in vitro radioligand binding assay. Membranes were prepared from Chinese hamster ovary recombinant cells stably expressing the human NK-3 receptor. The membranes were incubated with 5 nM 3H-SB222200 (ARC) in a HEPES 25 mM/NaCl 0.1M/CaCl2 1 mM/MgCl2 5 mM/BSA 0.5%/Saponin 10 μg/ml buffer at pH 7.4 and various concentrations of compounds of the invention. The amount of 3H-SB222200 bound to the receptor was determined after filtration by the quantification of membrane associated radioactivity using the TopCount-NXT reader (Packard).
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 340.41, ALogP 2.32, HBA 7, HBD 0, PSA 76.8, QED 0.72
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3CCO)n1
InChIKey: SZEYAOKHLPDWFZ-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 388.43, ALogP 1.82, HBA 8, HBD 1, PSA 97.03, QED 0.73
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CCC1
InChIKey: UKBGBACORPRCGG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Binding affinity to TBK1 in human HEK293/K562/placenta/HepG2 cell lysate mixture incubated for 45 mins by kinobeads based assay
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 464.61, ALogP 3.65, HBA 7, HBD 3, PSA 91.41, QED 0.44
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using midazolam as substrate after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 9510 nM (pChEMBL 5.019999980926514)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1
InChIKey: PPSNFPASKFYPMN-SECBINFHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding Assay: The affinity of compounds of the invention for the NK-1 receptor was evaluated in CHO recombinant cells which express the human NK-1 receptor. Membrane suspensions were prepared from these cells. The following radioligand: [3H] substance P (PerkinElmer Cat#NET111520) was used in this assay. Binding assays were performed in a 50 mM Tris/5 mM MnCl2/150 mM NaCl/0.1% BSA at pH 7.4. Binding assays consisted of 25 μl of membrane suspension (approximately 5 μg of protein/well in a 96 well plate), 50 μl of compound or reference ligand (Substance P) at increasing concentrations (diluted in assay buffer) and 2 nM [3H] substance P. The plate was incubated 60 min at 25° C. in a water bath and then filtered over GF/C filters (Perkin Elmer, 6005174, presoaked in 0.5% PEI for 2 h at room temperature) with a Filtration unit (Perkin Elmer). The radioactivity retained on the filters was measured by using the TopCount-NXT reader (Packard).
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.4, ALogP 2.46, HBA 7, HBD 0, PSA 76.8, QED 0.7
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)C3)n1
InChIKey: UHNVQJPBRBMNNN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Radioligand Binding Assay: NK-1: The affinity of compounds of the invention for the NK-1 receptor was evaluated in CHO recombinant cells which express the human NK-1 receptor. Membrane suspensions were prepared from these cells. The following radioligand: [3H] substance P (PerkinElmer Cat#NET111520) was used in this assay. Binding assays were performed in a 50 mM Tris/5 mM MnCl2/150 mM NaCl/0.1% BSA at pH 7.4. Binding assays consisted of 25 μl of membrane suspension (approximately 5 μg of protein/well in a 96 well plate), 50 μl of compound or reference ligand (Substance P) at increasing concentrations (diluted in assay buffer) and 2 nM [3H] substance P. The plate was incubated 60 min at 25° C. in a water bath and then filtered over GF/C filters (Perkin Elmer, 6005174, presoaked in 0.5% PEI for 2 h at room temperature) with a Filtration unit (Perkin Elmer). The radioactivity retained on the filters was measured by using the TopCount-NXT reader (Packard). Competition curves were obtained for compounds of the invention and the concentrations of compounds which displaced 50% of bound radioligand (IC50) were determined and then apparent inhibition constant Ki values were calculated by the following equation: Ki=IC50/(1+[L]/KD) where [L] is the concentration of free radioligand and KD is its dissociation constant at the receptor, derived from saturation binding experiments (Cheng and Prusoff, 1973).
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.38, ALogP 1.9, HBA 7, HBD 0, PSA 76.8, QED 0.71
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccccc2)[C@@H]3C)n1
InChIKey: HQFWWFCJWZXHFM-SNVBAGLBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding Assay: The affinity of compounds of the invention for the NK-1 receptor was evaluated in CHO recombinant cells which express the human NK-1 receptor. Membrane suspensions were prepared from these cells. The following radioligand: [3H] substance P (PerkinElmer Cat#NET111520) was used in this assay. Binding assays were performed in a 50 mM Tris/5 mM MnCl2/150 mM NaCl/0.1% BSA at pH 7.4. Binding assays consisted of 25 μl of membrane suspension (approximately 5 μg of protein/well in a 96 well plate), 50 μl of compound or reference ligand (Substance P) at increasing concentrations (diluted in assay buffer) and 2 nM [3H] substance P. The plate was incubated 60 min at 25° C. in a water bath and then filtered over GF/C filters (Perkin Elmer, 6005174, presoaked in 0.5% PEI for 2 h at room temperature) with a Filtration unit (Perkin Elmer). The radioactivity retained on the filters was measured by using the TopCount-NXT reader (Packard).
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 340.41, ALogP 2.32, HBA 7, HBD 0, PSA 76.8, QED 0.72
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3CCO)n1
InChIKey: SZEYAOKHLPDWFZ-CYBMUJFWSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Binding affinity to rat NK3R
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 388.43, ALogP 1.82, HBA 8, HBD 1, PSA 97.03, QED 0.73
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CCC1
InChIKey: UKBGBACORPRCGG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Binding affinity to TBK1 in human Ramos cell lysate incubated for 45 mins by kinobeads based assay
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 464.61, ALogP 3.65, HBA 7, HBD 3, PSA 91.41, QED 0.44
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1
InChIKey: PPSNFPASKFYPMN-SECBINFHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding Assay: The affinity of compounds of the invention for the NK-2 receptor was evaluated in CHO recombinant cells which express the human NK-2 receptor. Membrane suspensions were prepared from these cells. The following radioligand [125I]-Neurokinin A (PerkinElmer Cat#NEX252) was used in this assay. Binding assays were performed in a 25 mM HEPES/1 mM CaCl2/5 mM MgCl2/0.5% BSA/10 μg/ml saponin, at pH 7.4. Binding assays consisted of 25 μl of membrane suspension (approximately 3.75 μg of protein/well in a 96 well plate), 50 μl of compound or reference ligand (Neurokinin A) at increasing concentrations (diluted in assay buffer) and 0.1 nM [125I]-Neurokinin A. The plate was incubated 60 min at 25° C. in a water bath and then filtered over GF/C filters (Perkin Elmer, 6005174, presoaked in assay buffer without saponine for 2 h at room temperature) with a Filtration unit (Perkin Elmer). The radioactivity retained on the filters was measured by using the TopCount-NXT reader (Packard).
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.4, ALogP 2.46, HBA 7, HBD 0, PSA 76.8, QED 0.7
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)C3)n1
InChIKey: UHNVQJPBRBMNNN-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Radioligand Binding Assay: NK-2/NK-3: The affinity of compounds of the invention for the NK-2 receptor was evaluated in CHO recombinant cells which express the human NK-2 receptor. Membrane suspensions were prepared from these cells. The following radioligand [125I]-Neurokinin A (PerkinElmer Cat#NEX252) was used in this assay. Binding assays were performed in a 25 mM HEPES/1 mM CaCl2/5 mM MgCl2/0.5% BSA/10 μg/ml saponin, at pH 7.4. Binding assays consisted of 25 μl of membrane suspension (approximately 3.75 μg of protein/well in a 96 well plate), 50 μl of compound or reference ligand (Neurokinin A) at increasing concentrations (diluted in assay buffer) and 0.1 nM [125I]-Neurokinin A. The plate was incubated 60 min at 25° C. in a water bath and then filtered over GF/C filters (Perkin Elmer, 6005174, presoaked in assay buffer without saponine for 2 h at room temperature) with a Filtration unit (Perkin Elmer). The radioactivity retained on the filters was measured by using the TopCount-NXT reader (Packard). Competition curves were obtained for compounds of the invention and the concentrations of compounds which displaced 50% of bound radioligand (IC50) were determined and then apparent inhibition constant Ki values were calculated by the following equation: Ki=IC50/(1-1+[L]/KD) where [L] is the concentration of free radioligand and KD is its dissociation constant at the receptor, derived from saturation binding experiments (Cheng and Prusoff, 1973).
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.38, ALogP 1.9, HBA 7, HBD 0, PSA 76.8, QED 0.71
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccccc2)[C@@H]3C)n1
InChIKey: HQFWWFCJWZXHFM-SNVBAGLBSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding Assay: The affinity of compounds of the invention for the NK-2 receptor was evaluated in CHO recombinant cells which express the human NK-2 receptor. Membrane suspensions were prepared from these cells. The following radioligand [125I]-Neurokinin A (PerkinElmer Cat#NEX252) was used in this assay. Binding assays were performed in a 25 mM HEPES/1 mM CaCl2/5 mM MgCl2/0.5% BSA/10 μg/ml saponin, at pH 7.4. Binding assays consisted of 25 μl of membrane suspension (approximately 3.75 μg of protein/well in a 96 well plate), 50 μl of compound or reference ligand (Neurokinin A) at increasing concentrations (diluted in assay buffer) and 0.1 nM [125I]-Neurokinin A. The plate was incubated 60 min at 25° C. in a water bath and then filtered over GF/C filters (Perkin Elmer, 6005174, presoaked in assay buffer without saponine for 2 h at room temperature) with a Filtration unit (Perkin Elmer). The radioactivity retained on the filters was measured by using the TopCount-NXT reader (Packard).
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 340.41, ALogP 2.32, HBA 7, HBD 0, PSA 76.8, QED 0.72
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CCC1
InChIKey: UKBGBACORPRCGG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Binding affinity to phosphorylated TBK1 in calyculin A stimulated human Ramos cell lysate incubated for 45 mins by kinobeads based assay
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 464.61, ALogP 3.65, HBA 7, HBD 3, PSA 91.41, QED 0.44
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of human ACK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1
InChIKey: PPSNFPASKFYPMN-SECBINFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition Assay: The hERG inhibition study aims at quantifying the in vitro effects of compounds of the invention on the potassium-selective IKr current generated in normoxic conditions in stably transfected HEK 293 cells with the human ether-a-go-go-related gene (hERG). Whole-cell currents (acquisition by manual patch-clamp) elicited during a voltage pulse were recorded in baseline conditions and following application of tested compounds (5 minutes of exposure). The concentrations of tested compounds (0.3 μM; 3 μM; 10 μM; 30 μM) reflect a range believed to exceed the concentrations at expected efficacy doses in preclinical models. The pulses protocol applied is described as follow: the holding potential (every 3 seconds) was stepped from −80 mV to a maximum value of +40 mV, starting with −40 mV, in eight increments of +10 mV, for a period of 1 second. The membrane potential was then returned to −55 mV, after each of these incremented steps, for 1 second and finally repolarized to −80 mV for 1 second.
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 358.4, ALogP 2.46, HBA 7, HBD 0, PSA 76.8, QED 0.7
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CCC1
InChIKey: UKBGBACORPRCGG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 464.61, ALogP 3.65, HBA 7, HBD 3, PSA 91.41, QED 0.44
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1
InChIKey: PPSNFPASKFYPMN-SECBINFHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB-222200 from recombinant human NK3R expressed in CHO-K1 cells membrane incubated for 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 109.78 nM (pChEMBL 6.960000038146973)
Descriptors: MW 358.4, ALogP 2.46, HBA 7, HBD 0, PSA 76.8, QED 0.7
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CCC1
InChIKey: UKBGBACORPRCGG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Displacement of tracer K9 from NLuc fused DRAK1 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 = 43.2 nM (pChEMBL 7.369999885559082)
Descriptors: MW 464.61, ALogP 3.65, HBA 7, HBD 3, PSA 91.41, QED 0.44
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1
InChIKey: PPSNFPASKFYPMN-SECBINFHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3R expressed in HEK293T cells assessed as reduction in NKB induced calcium signal incubated for 30 mins by FLIPR assay
Measurement: IC50 = 500.83 nM (pChEMBL 6.300000190734863)
Descriptors: MW 358.4, ALogP 2.46, HBA 7, HBD 0, PSA 76.8, QED 0.7
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CCC1
InChIKey: UKBGBACORPRCGG-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Displacement of tracer K9 from NLuc fused MARK3 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 464.61, ALogP 3.65, HBA 7, HBD 3, PSA 91.41, QED 0.44
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human AUR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1
InChIKey: PPSNFPASKFYPMN-SECBINFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells measured every 20 sec by automated Patch Clamp method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.4, ALogP 2.46, HBA 7, HBD 0, PSA 76.8, QED 0.7
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CCC1
InChIKey: UKBGBACORPRCGG-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Displacement of tracer K5 from NLuc fused MARK4 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 464.61, ALogP 3.65, HBA 7, HBD 3, PSA 91.41, QED 0.44
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human AUR2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1
InChIKey: PPSNFPASKFYPMN-SECBINFHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity to human recombinant NK3R assessed as inhibition constant
Measurement: Ki = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 358.4, ALogP 2.46, HBA 7, HBD 0, PSA 76.8, QED 0.7
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CCC1
InChIKey: UKBGBACORPRCGG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1-dependent SEAP reporter gene expression in LPS-stimulated human THP1-Blue ISG cells incubated for 24 hrs by QUANTI-Blue reagent based analysis
Measurement: IC50 = 196.2 nM (pChEMBL 6.710000038146973)
Descriptors: MW 464.61, ALogP 3.65, HBA 7, HBD 3, PSA 91.41, QED 0.44
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of human BRK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CCC1
InChIKey: UKBGBACORPRCGG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of GST fused recombinant SIK1 (unknown origin) expressed in HEK293 cells ALNRTSSDSALHRRR as substrate incubated for 1 hr in presence of ATP
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 464.61, ALogP 3.65, HBA 7, HBD 3, PSA 91.41, QED 0.44
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Mitotic checkpoint serine/threonine-protein kinase BUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43683
Assay: Inhibition of human BUB1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CCC1
InChIKey: UKBGBACORPRCGG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of GST fused recombinant SIK2 (unknown origin) expressed in HEK293 cells ALNRTSSDSALHRRR as substrate incubated for 1 hr in presence of ATP
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 464.61, ALogP 3.65, HBA 7, HBD 3, PSA 91.41, QED 0.44
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human CDC7/DBF4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CCC1
InChIKey: UKBGBACORPRCGG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of GST fused recombinant SIK3 (unknown origin) expressed in HEK293 cells ALNRTSSDSALHRRR as substrate incubated for 1 hr in presence of ATP
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 464.61, ALogP 3.65, HBA 7, HBD 3, PSA 91.41, QED 0.44
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/CYCA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CCC1
InChIKey: UKBGBACORPRCGG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MARK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0L2
Assay: Inhibition of MARK1 (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 464.61, ALogP 3.65, HBA 7, HBD 3, PSA 91.41, QED 0.44
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CCC1
InChIKey: UKBGBACORPRCGG-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of MARK3 (unknown origin)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 464.61, ALogP 3.65, HBA 7, HBD 3, PSA 91.41, QED 0.44
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of human EEF2K
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CCC1
InChIKey: UKBGBACORPRCGG-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of MARK4 (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 464.61, ALogP 3.65, HBA 7, HBD 3, PSA 91.41, QED 0.44
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CCC1
InChIKey: UKBGBACORPRCGG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MARK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7KZI7
Assay: Inhibition of MARK2 (unknown origin)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 464.61, ALogP 3.65, HBA 7, HBD 3, PSA 91.41, QED 0.44
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human ERK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CCC1
InChIKey: UKBGBACORPRCGG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of IKKepsilon (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 464.61, ALogP 3.65, HBA 7, HBD 3, PSA 91.41, QED 0.44
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of human EphA2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CCC1
InChIKey: UKBGBACORPRCGG-UHFFFAOYSA-N
Target: AMPK alpha1/alpha2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Inhibition of AMPKalpha1/2 (unknown origin)
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 464.61, ALogP 3.65, HBA 7, HBD 3, PSA 91.41, QED 0.44
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human FAK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CCC1
InChIKey: UKBGBACORPRCGG-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK (unknown origin)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 464.61, ALogP 3.65, HBA 7, HBD 3, PSA 91.41, QED 0.44
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human Haspin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: IGF-like family receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H665
Assay: Inhibition of human IGFR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human IR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human KIT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human LCK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of human LYN
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MAPKAPK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of human MELK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human MET
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of human MNK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human MPS1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Inhibition of human MST4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC98
Assay: Inhibition of human NEK6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase NIM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IY84
Assay: Inhibition of human NIM1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human P38alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGFRb
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human PDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human PERK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of human PKAalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human PKCbeta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human SYK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TRKA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human TYK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86