lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nn2cccc2c(=O)n1-c1ccccc1
InChIKey: AWZVQHUXYBJHNH-AWEZNQCLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human N-terminal His6-tagged PI3K p110delta/human p85alpha expressed in baculovirus infected sf21 cells using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 386.42, ALogP 2.71, HBA 8, HBD 2, PSA 105.79, QED 0.48
Compound (SMILES): Cc1ccc(Oc2nc3cc(-c4ccc(N5CCOCC5)cc4)c(Cl)cc3[nH]2)cc1P(=O)(O)O
InChIKey: IXXQMMAJDZTDBZ-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Activation of full length human recombinant AMPK alpha1/beta1/gamma1 expressed in baculovirus infected sf21 cells using SAMS peptide substrate after 30 mins in presence of [33P]ATP by TopCount analysis
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 499.89, ALogP 4.62, HBA 5, HBD 3, PSA 107.91, QED 0.34
Compound (SMILES): CCOc1ccc(Cc2cc([C@]34OC[C@](COC(C)=O)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1
InChIKey: YSICZZVPFCEWEX-LKTXNROYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Biological Assays: The SGLT2 functional assay was designed to detect the inhibition of methyl-alpha-D glucopyranoside (AMG a non-metabolizable form of glucose) uptake via the SGLT2 transporter. The SGLT2 transporter recovers glucose from the proximal tubules of the kidney; its inhibition results in sugar wasted in the urine. The positive control compound, Phlorizin, is a known inhibitor of glucose uptake for SGLT2 and was used for comparing the high percent effect of SGLT2 inhibition of the test compounds.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 478.93, ALogP 1.93, HBA 8, HBD 3, PSA 114.68, QED 0.52
Compound (SMILES): CCOc1ccc(Cc2cc([C@]34OC[C@](CF)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1
InChIKey: DRGJFMXQRZCMIH-CUUWFGFTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Biological Assays: The SGLT2 functional assay was designed to detect the inhibition of methyl-alpha-D glucopyranoside (AMG a non-metabolizable form of glucose) uptake via the SGLT2 transporter. The SGLT2 transporter recovers glucose from the proximal tubules of the kidney; its inhibition results in sugar wasted in the urine. The positive control compound, Phlorizin, is a known inhibitor of glucose uptake for SGLT2 and was used for comparing the high percent effect of SGLT2 inhibition of the test compounds.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 438.88, ALogP 2.33, HBA 6, HBD 3, PSA 88.38, QED 0.64
Compound (SMILES): CS(=O)(=O)CCNc1nccn2c(-c3ccnc(NC4CCOCC4)n3)cnc12
InChIKey: SULSZYAAVLSRPK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: FLT3 kinase assay was obtained from Claiper Life Sciences (Catalog #200-0423). The assay was carried out with human recombinant FLT3 (0.287 nM), fluoresce in labeled peptide substrate (with a peptide sequence of EAIYAAPFAKKK, 1.5 μM) and test compounds (in serial dilution) using 384-well plates, quantified by Caliper technology. Kinase reaction was performed in 100 mM HEPES, pH 7.5, 4% DMSO, 0.003% Brij-35, 0.004% tween, 10 mM MgCl2, and 100 μM ATP (for IC50 determination), incubated at 28° C. for 90 minutes. After incubation, the reaction product was analyzed by electrophoretic mobility shift run on Caliper by manufacturer's protocol.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 417.5, ALogP 1.23, HBA 10, HBD 2, PSA 123.4, QED 0.58
Compound (SMILES): CNc1nccn2c(-c3ccnc(Nc4ccccc4)n3)cnc12
InChIKey: QFYFDNACOPNSIY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: FLT3 kinase assay was obtained from Claiper Life Sciences (Catalog #200-0423). The assay was carried out with human recombinant FLT3 (0.287 nM), fluoresce in labeled peptide substrate (with a peptide sequence of EAIYAAPFAKKK, 1.5 μM) and test compounds (in serial dilution) using 384-well plates, quantified by Caliper technology. Kinase reaction was performed in 100 mM HEPES, pH 7.5, 4% DMSO, 0.003% Brij-35, 0.004% tween, 10 mM MgCl2, and 100 μM ATP (for IC50 determination), incubated at 28° C. for 90 minutes. After incubation, the reaction product was analyzed by electrophoretic mobility shift run on Caliper by manufacturer's protocol.
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 317.36, ALogP 2.97, HBA 7, HBD 2, PSA 80.03, QED 0.6
Compound (SMILES): CNc1nccn2c(-c3ccnc(N4CCOCC4)n3)cnc12
InChIKey: KNIKWGUHQGNSON-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: FLT3 kinase assay was obtained from Claiper Life Sciences (Catalog #200-0423). The assay was carried out with human recombinant FLT3 (0.287 nM), fluoresce in labeled peptide substrate (with a peptide sequence of EAIYAAPFAKKK, 1.5 μM) and test compounds (in serial dilution) using 384-well plates, quantified by Caliper technology. Kinase reaction was performed in 100 mM HEPES, pH 7.5, 4% DMSO, 0.003% Brij-35, 0.004% tween, 10 mM MgCl2, and 100 μM ATP (for IC50 determination), incubated at 28° C. for 90 minutes. After incubation, the reaction product was analyzed by electrophoretic mobility shift run on Caliper by manufacturer's protocol.
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 311.35, ALogP 1.06, HBA 8, HBD 1, PSA 80.47, QED 0.77
Compound (SMILES): c1cc(-c2cnc3c(NC4CCNCC4)nccn23)nc(N2CCOCC2)n1
InChIKey: CQZJSSMRUVWGSM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: FLT3 kinase assay was obtained from Claiper Life Sciences (Catalog #200-0423). The assay was carried out with human recombinant FLT3 (0.287 nM), fluoresce in labeled peptide substrate (with a peptide sequence of EAIYAAPFAKKK, 1.5 μM) and test compounds (in serial dilution) using 384-well plates, quantified by Caliper technology. Kinase reaction was performed in 100 mM HEPES, pH 7.5, 4% DMSO, 0.003% Brij-35, 0.004% tween, 10 mM MgCl2, and 100 μM ATP (for IC50 determination), incubated at 28° C. for 90 minutes. After incubation, the reaction product was analyzed by electrophoretic mobility shift run on Caliper by manufacturer's protocol.
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 380.46, ALogP 1.19, HBA 9, HBD 2, PSA 92.5, QED 0.7
Compound (SMILES): CNc1nccc(-c2cnc3c(NC4CCNCC4)nccn23)n1
InChIKey: IZYBOZYGJXNUSO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: FLT3 kinase assay was obtained from Claiper Life Sciences (Catalog #200-0423). The assay was carried out with human recombinant FLT3 (0.287 nM), fluoresce in labeled peptide substrate (with a peptide sequence of EAIYAAPFAKKK, 1.5 μM) and test compounds (in serial dilution) using 384-well plates, quantified by Caliper technology. Kinase reaction was performed in 100 mM HEPES, pH 7.5, 4% DMSO, 0.003% Brij-35, 0.004% tween, 10 mM MgCl2, and 100 μM ATP (for IC50 determination), incubated at 28° C. for 90 minutes. After incubation, the reaction product was analyzed by electrophoretic mobility shift run on Caliper by manufacturer's protocol.
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 324.39, ALogP 1.39, HBA 8, HBD 3, PSA 92.06, QED 0.67
Compound (SMILES): OCCNc1nccn2c(-c3ccnc(N4CCOCC4)n3)cnc12
InChIKey: STATUKVPRYUJNE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: FLT3 kinase assay was obtained from Claiper Life Sciences (Catalog #200-0423). The assay was carried out with human recombinant FLT3 (0.287 nM), fluoresce in labeled peptide substrate (with a peptide sequence of EAIYAAPFAKKK, 1.5 μM) and test compounds (in serial dilution) using 384-well plates, quantified by Caliper technology. Kinase reaction was performed in 100 mM HEPES, pH 7.5, 4% DMSO, 0.003% Brij-35, 0.004% tween, 10 mM MgCl2, and 100 μM ATP (for IC50 determination), incubated at 28° C. for 90 minutes. After incubation, the reaction product was analyzed by electrophoretic mobility shift run on Caliper by manufacturer's protocol.
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 341.38, ALogP 0.43, HBA 9, HBD 2, PSA 100.7, QED 0.69
Compound (SMILES): CC(C)Nc1nccc(-c2cnc3c(NCCO)nccn23)n1
InChIKey: JNACGPWGVXOUHW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: FLT3 kinase assay was obtained from Claiper Life Sciences (Catalog #200-0423). The assay was carried out with human recombinant FLT3 (0.287 nM), fluoresce in labeled peptide substrate (with a peptide sequence of EAIYAAPFAKKK, 1.5 μM) and test compounds (in serial dilution) using 384-well plates, quantified by Caliper technology. Kinase reaction was performed in 100 mM HEPES, pH 7.5, 4% DMSO, 0.003% Brij-35, 0.004% tween, 10 mM MgCl2, and 100 μM ATP (for IC50 determination), incubated at 28° C. for 90 minutes. After incubation, the reaction product was analyzed by electrophoretic mobility shift run on Caliper by manufacturer's protocol.
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 313.36, ALogP 1.41, HBA 8, HBD 3, PSA 100.26, QED 0.63
Compound (SMILES): CNc1nccc(-c2cnc3c(NCCO)nccn23)n1
InChIKey: CLNZNDZZJYNKKU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: FLT3 kinase assay was obtained from Claiper Life Sciences (Catalog #200-0423). The assay was carried out with human recombinant FLT3 (0.287 nM), fluoresce in labeled peptide substrate (with a peptide sequence of EAIYAAPFAKKK, 1.5 μM) and test compounds (in serial dilution) using 384-well plates, quantified by Caliper technology. Kinase reaction was performed in 100 mM HEPES, pH 7.5, 4% DMSO, 0.003% Brij-35, 0.004% tween, 10 mM MgCl2, and 100 μM ATP (for IC50 determination), incubated at 28° C. for 90 minutes. After incubation, the reaction product was analyzed by electrophoretic mobility shift run on Caliper by manufacturer's protocol.
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 285.31, ALogP 0.63, HBA 8, HBD 3, PSA 100.26, QED 0.63
Compound (SMILES): CNc1nccc(-c2cnc3c(NC(C)C)nccn23)n1
InChIKey: STQYAYDFSSBYLL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: FLT3 kinase assay was obtained from Claiper Life Sciences (Catalog #200-0423). The assay was carried out with human recombinant FLT3 (0.287 nM), fluoresce in labeled peptide substrate (with a peptide sequence of EAIYAAPFAKKK, 1.5 μM) and test compounds (in serial dilution) using 384-well plates, quantified by Caliper technology. Kinase reaction was performed in 100 mM HEPES, pH 7.5, 4% DMSO, 0.003% Brij-35, 0.004% tween, 10 mM MgCl2, and 100 μM ATP (for IC50 determination), incubated at 28° C. for 90 minutes. After incubation, the reaction product was analyzed by electrophoretic mobility shift run on Caliper by manufacturer's protocol.
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 283.34, ALogP 2.05, HBA 7, HBD 2, PSA 80.03, QED 0.76
Compound (SMILES): CNc1nccc(-c2cnc3c(NC)nccn23)n1
InChIKey: XBHVTNODPJHOJL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: FLT3 kinase assay was obtained from Claiper Life Sciences (Catalog #200-0423). The assay was carried out with human recombinant FLT3 (0.287 nM), fluoresce in labeled peptide substrate (with a peptide sequence of EAIYAAPFAKKK, 1.5 μM) and test compounds (in serial dilution) using 384-well plates, quantified by Caliper technology. Kinase reaction was performed in 100 mM HEPES, pH 7.5, 4% DMSO, 0.003% Brij-35, 0.004% tween, 10 mM MgCl2, and 100 μM ATP (for IC50 determination), incubated at 28° C. for 90 minutes. After incubation, the reaction product was analyzed by electrophoretic mobility shift run on Caliper by manufacturer's protocol.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 255.29, ALogP 1.27, HBA 7, HBD 2, PSA 80.03, QED 0.73
Compound (SMILES): CN1CCN(c2nccn3c(-c4ccnc(NC(CN)c5ccccc5)n4)cnc23)CC1
InChIKey: FULXIRWSGMSVCW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: FLT3 kinase assay was obtained from Claiper Life Sciences (Catalog #200-0423). The assay was carried out with human recombinant FLT3 (0.287 nM), fluoresce in labeled peptide substrate (with a peptide sequence of EAIYAAPFAKKK, 1.5 μM) and test compounds (in serial dilution) using 384-well plates, quantified by Caliper technology. Kinase reaction was performed in 100 mM HEPES, pH 7.5, 4% DMSO, 0.003% Brij-35, 0.004% tween, 10 mM MgCl2, and 100 μM ATP (for IC50 determination), incubated at 28° C. for 90 minutes. After incubation, the reaction product was analyzed by electrophoretic mobility shift run on Caliper by manufacturer's protocol.
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 429.53, ALogP 2.05, HBA 9, HBD 2, PSA 100.5, QED 0.48
Compound (SMILES): CN1CCN(c2nccn3c(-c4ccnc(NC(CCN)c5ccccc5)n4)cnc23)CC1
InChIKey: JZSRBPQQQVOFIL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: FLT3 kinase assay was obtained from Claiper Life Sciences (Catalog #200-0423). The assay was carried out with human recombinant FLT3 (0.287 nM), fluoresce in labeled peptide substrate (with a peptide sequence of EAIYAAPFAKKK, 1.5 μM) and test compounds (in serial dilution) using 384-well plates, quantified by Caliper technology. Kinase reaction was performed in 100 mM HEPES, pH 7.5, 4% DMSO, 0.003% Brij-35, 0.004% tween, 10 mM MgCl2, and 100 μM ATP (for IC50 determination), incubated at 28° C. for 90 minutes. After incubation, the reaction product was analyzed by electrophoretic mobility shift run on Caliper by manufacturer's protocol.
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 443.56, ALogP 2.44, HBA 9, HBD 2, PSA 100.5, QED 0.45
Compound (SMILES): CN1CCN(c2nccn3c(-c4cccc(NC(CN)c5ccccc5)n4)cnc23)CC1
InChIKey: SSXBTTVHJLNKBB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: FLT3 kinase assay was obtained from Claiper Life Sciences (Catalog #200-0423). The assay was carried out with human recombinant FLT3 (0.287 nM), fluoresce in labeled peptide substrate (with a peptide sequence of EAIYAAPFAKKK, 1.5 μM) and test compounds (in serial dilution) using 384-well plates, quantified by Caliper technology. Kinase reaction was performed in 100 mM HEPES, pH 7.5, 4% DMSO, 0.003% Brij-35, 0.004% tween, 10 mM MgCl2, and 100 μM ATP (for IC50 determination), incubated at 28° C. for 90 minutes. After incubation, the reaction product was analyzed by electrophoretic mobility shift run on Caliper by manufacturer's protocol.
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 428.54, ALogP 2.65, HBA 8, HBD 2, PSA 87.61, QED 0.49
Compound (SMILES): CN1CCN(c2nccn3c(-c4cccc(NCc5ccccc5)n4)cnc23)CC1
InChIKey: WMBRSJLGZPMBFK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: FLT3 kinase assay was obtained from Claiper Life Sciences (Catalog #200-0423). The assay was carried out with human recombinant FLT3 (0.287 nM), fluoresce in labeled peptide substrate (with a peptide sequence of EAIYAAPFAKKK, 1.5 μM) and test compounds (in serial dilution) using 384-well plates, quantified by Caliper technology. Kinase reaction was performed in 100 mM HEPES, pH 7.5, 4% DMSO, 0.003% Brij-35, 0.004% tween, 10 mM MgCl2, and 100 μM ATP (for IC50 determination), incubated at 28° C. for 90 minutes. After incubation, the reaction product was analyzed by electrophoretic mobility shift run on Caliper by manufacturer's protocol.
Measurement: IC50 = 7155 nM (pChEMBL 5.139999866485596)
Descriptors: MW 399.5, ALogP 3.16, HBA 7, HBD 1, PSA 61.59, QED 0.56
Compound (SMILES): CN1CCN(c2nccn3c(-c4ccnc(NCc5ccccc5)n4)cnc23)CC1
InChIKey: ACLGRXGCXCAAIJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: FLT3 kinase assay was obtained from Claiper Life Sciences (Catalog #200-0423). The assay was carried out with human recombinant FLT3 (0.287 nM), fluoresce in labeled peptide substrate (with a peptide sequence of EAIYAAPFAKKK, 1.5 μM) and test compounds (in serial dilution) using 384-well plates, quantified by Caliper technology. Kinase reaction was performed in 100 mM HEPES, pH 7.5, 4% DMSO, 0.003% Brij-35, 0.004% tween, 10 mM MgCl2, and 100 μM ATP (for IC50 determination), incubated at 28° C. for 90 minutes. After incubation, the reaction product was analyzed by electrophoretic mobility shift run on Caliper by manufacturer's protocol.
Measurement: IC50 = 1281 nM (pChEMBL 5.889999866485596)
Descriptors: MW 400.49, ALogP 2.55, HBA 8, HBD 1, PSA 74.48, QED 0.55
Compound (SMILES): CN1CCN(c2nccn3c(-c4ccnc(NCc5ccccc5Cl)n4)cnc23)CC1
InChIKey: KZZPCTZYYFUTPP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: FLT3 kinase assay was obtained from Claiper Life Sciences (Catalog #200-0423). The assay was carried out with human recombinant FLT3 (0.287 nM), fluoresce in labeled peptide substrate (with a peptide sequence of EAIYAAPFAKKK, 1.5 μM) and test compounds (in serial dilution) using 384-well plates, quantified by Caliper technology. Kinase reaction was performed in 100 mM HEPES, pH 7.5, 4% DMSO, 0.003% Brij-35, 0.004% tween, 10 mM MgCl2, and 100 μM ATP (for IC50 determination), incubated at 28° C. for 90 minutes. After incubation, the reaction product was analyzed by electrophoretic mobility shift run on Caliper by manufacturer's protocol.
Measurement: IC50 = 1355 nM (pChEMBL 5.869999885559082)
Descriptors: MW 434.94, ALogP 3.2, HBA 8, HBD 1, PSA 74.48, QED 0.52
Compound (SMILES): CN1CCN(c2nccn3c(-c4cccc(NC(CCN)c5ccccc5)n4)cnc23)CC1
InChIKey: UHBHTJKIPQTSPJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: FLT3 kinase assay was obtained from Claiper Life Sciences (Catalog #200-0423). The assay was carried out with human recombinant FLT3 (0.287 nM), fluoresce in labeled peptide substrate (with a peptide sequence of EAIYAAPFAKKK, 1.5 μM) and test compounds (in serial dilution) using 384-well plates, quantified by Caliper technology. Kinase reaction was performed in 100 mM HEPES, pH 7.5, 4% DMSO, 0.003% Brij-35, 0.004% tween, 10 mM MgCl2, and 100 μM ATP (for IC50 determination), incubated at 28° C. for 90 minutes. After incubation, the reaction product was analyzed by electrophoretic mobility shift run on Caliper by manufacturer's protocol.
Measurement: IC50 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 442.57, ALogP 3.05, HBA 8, HBD 2, PSA 87.61, QED 0.45
Compound (SMILES): CN1CCN(c2nccn3c(-c4ccnc(NCc5ccsc5)n4)cnc23)CC1
InChIKey: DQKPALFPDGEGBU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: FLT3 kinase assay was obtained from Claiper Life Sciences (Catalog #200-0423). The assay was carried out with human recombinant FLT3 (0.287 nM), fluoresce in labeled peptide substrate (with a peptide sequence of EAIYAAPFAKKK, 1.5 μM) and test compounds (in serial dilution) using 384-well plates, quantified by Caliper technology. Kinase reaction was performed in 100 mM HEPES, pH 7.5, 4% DMSO, 0.003% Brij-35, 0.004% tween, 10 mM MgCl2, and 100 μM ATP (for IC50 determination), incubated at 28° C. for 90 minutes. After incubation, the reaction product was analyzed by electrophoretic mobility shift run on Caliper by manufacturer's protocol.
Measurement: IC50 = 1096 nM (pChEMBL 5.960000038146973)
Descriptors: MW 406.52, ALogP 2.61, HBA 9, HBD 1, PSA 74.48, QED 0.55
Compound (SMILES): CN1CCN(c2nccn3c(-c4ccnc(NC(CCN)c5cccc(Cl)c5)n4)cnc23)CC1
InChIKey: SOASSXVYYDHJEE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: FLT3 kinase assay was obtained from Claiper Life Sciences (Catalog #200-0423). The assay was carried out with human recombinant FLT3 (0.287 nM), fluoresce in labeled peptide substrate (with a peptide sequence of EAIYAAPFAKKK, 1.5 μM) and test compounds (in serial dilution) using 384-well plates, quantified by Caliper technology. Kinase reaction was performed in 100 mM HEPES, pH 7.5, 4% DMSO, 0.003% Brij-35, 0.004% tween, 10 mM MgCl2, and 100 μM ATP (for IC50 determination), incubated at 28° C. for 90 minutes. After incubation, the reaction product was analyzed by electrophoretic mobility shift run on Caliper by manufacturer's protocol.
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 478, ALogP 3.09, HBA 9, HBD 2, PSA 100.5, QED 0.42
Compound (SMILES): CN1CCN(c2nccn3c(-c4cccc(NCc5ccccc5Cl)n4)cnc23)CC1
InChIKey: CJPJWYYMCBRNPM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: FLT3 kinase assay was obtained from Claiper Life Sciences (Catalog #200-0423). The assay was carried out with human recombinant FLT3 (0.287 nM), fluoresce in labeled peptide substrate (with a peptide sequence of EAIYAAPFAKKK, 1.5 μM) and test compounds (in serial dilution) using 384-well plates, quantified by Caliper technology. Kinase reaction was performed in 100 mM HEPES, pH 7.5, 4% DMSO, 0.003% Brij-35, 0.004% tween, 10 mM MgCl2, and 100 μM ATP (for IC50 determination), incubated at 28° C. for 90 minutes. After incubation, the reaction product was analyzed by electrophoretic mobility shift run on Caliper by manufacturer's protocol.
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 433.95, ALogP 3.81, HBA 7, HBD 1, PSA 61.59, QED 0.52
Compound (SMILES): CN1CCN(c2nccn3c(-c4ccnc(NCc5cccc(Cl)c5)n4)cnc23)CC1
InChIKey: IUQJPZNIOPKDCD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: FLT3 kinase assay was obtained from Claiper Life Sciences (Catalog #200-0423). The assay was carried out with human recombinant FLT3 (0.287 nM), fluoresce in labeled peptide substrate (with a peptide sequence of EAIYAAPFAKKK, 1.5 μM) and test compounds (in serial dilution) using 384-well plates, quantified by Caliper technology. Kinase reaction was performed in 100 mM HEPES, pH 7.5, 4% DMSO, 0.003% Brij-35, 0.004% tween, 10 mM MgCl2, and 100 μM ATP (for IC50 determination), incubated at 28° C. for 90 minutes. After incubation, the reaction product was analyzed by electrophoretic mobility shift run on Caliper by manufacturer's protocol.
Measurement: IC50 = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 434.94, ALogP 3.2, HBA 8, HBD 1, PSA 74.48, QED 0.52
Compound (SMILES): N[C@H]1CC[C@H](Nc2nccn3c(-c4ccnc(NCc5cccc(Cl)c5)n4)cnc23)CC1
InChIKey: PIQVUWXJBAUNNP-IYARVYRRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: FLT3 kinase assay was obtained from Claiper Life Sciences (Catalog #200-0423). The assay was carried out with human recombinant FLT3 (0.287 nM), fluoresce in labeled peptide substrate (with a peptide sequence of EAIYAAPFAKKK, 1.5 μM) and test compounds (in serial dilution) using 384-well plates, quantified by Caliper technology. Kinase reaction was performed in 100 mM HEPES, pH 7.5, 4% DMSO, 0.003% Brij-35, 0.004% tween, 10 mM MgCl2, and 100 μM ATP (for IC50 determination), incubated at 28° C. for 90 minutes. After incubation, the reaction product was analyzed by electrophoretic mobility shift run on Caliper by manufacturer's protocol.
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 448.96, ALogP 4.13, HBA 8, HBD 3, PSA 106.05, QED 0.41
Compound (SMILES): N[C@H]1CC[C@H](Nc2nccn3c(-c4ccnc(NCc5ccccc5)n4)cnc23)CC1
InChIKey: OVUGDBWHSWESSE-IYARVYRRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: FLT3 kinase assay was obtained from Claiper Life Sciences (Catalog #200-0423). The assay was carried out with human recombinant FLT3 (0.287 nM), fluoresce in labeled peptide substrate (with a peptide sequence of EAIYAAPFAKKK, 1.5 μM) and test compounds (in serial dilution) using 384-well plates, quantified by Caliper technology. Kinase reaction was performed in 100 mM HEPES, pH 7.5, 4% DMSO, 0.003% Brij-35, 0.004% tween, 10 mM MgCl2, and 100 μM ATP (for IC50 determination), incubated at 28° C. for 90 minutes. After incubation, the reaction product was analyzed by electrophoretic mobility shift run on Caliper by manufacturer's protocol.
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 414.52, ALogP 3.48, HBA 8, HBD 3, PSA 106.05, QED 0.44
Compound (SMILES): CN1CCN(c2nccn3c(-c4ccnc(NC(CCN)c5ccsc5)n4)cnc23)CC1
InChIKey: QUGOGKYQIGBDNP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: FLT3 kinase assay was obtained from Claiper Life Sciences (Catalog #200-0423). The assay was carried out with human recombinant FLT3 (0.287 nM), fluoresce in labeled peptide substrate (with a peptide sequence of EAIYAAPFAKKK, 1.5 μM) and test compounds (in serial dilution) using 384-well plates, quantified by Caliper technology. Kinase reaction was performed in 100 mM HEPES, pH 7.5, 4% DMSO, 0.003% Brij-35, 0.004% tween, 10 mM MgCl2, and 100 μM ATP (for IC50 determination), incubated at 28° C. for 90 minutes. After incubation, the reaction product was analyzed by electrophoretic mobility shift run on Caliper by manufacturer's protocol.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 449.59, ALogP 2.5, HBA 10, HBD 2, PSA 100.5, QED 0.44
Compound (SMILES): c1ccc(CNc2nccc(-c3cnc4c(NCCN5CCOCC5)nccn34)n2)cc1
InChIKey: WODIQRLJHNQGPJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: FLT3 kinase assay was obtained from Claiper Life Sciences (Catalog #200-0423). The assay was carried out with human recombinant FLT3 (0.287 nM), fluoresce in labeled peptide substrate (with a peptide sequence of EAIYAAPFAKKK, 1.5 μM) and test compounds (in serial dilution) using 384-well plates, quantified by Caliper technology. Kinase reaction was performed in 100 mM HEPES, pH 7.5, 4% DMSO, 0.003% Brij-35, 0.004% tween, 10 mM MgCl2, and 100 μM ATP (for IC50 determination), incubated at 28° C. for 90 minutes. After incubation, the reaction product was analyzed by electrophoretic mobility shift run on Caliper by manufacturer's protocol.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 430.52, ALogP 2.54, HBA 9, HBD 2, PSA 92.5, QED 0.44
Compound (SMILES): N[C@H]1CC[C@H](Nc2nccn3c(-c4cccc(NCc5ccccc5)n4)cnc23)CC1
InChIKey: RXJTUDKETVEJBC-WGSAOQKQSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: FLT3 kinase assay was obtained from Claiper Life Sciences (Catalog #200-0423). The assay was carried out with human recombinant FLT3 (0.287 nM), fluoresce in labeled peptide substrate (with a peptide sequence of EAIYAAPFAKKK, 1.5 μM) and test compounds (in serial dilution) using 384-well plates, quantified by Caliper technology. Kinase reaction was performed in 100 mM HEPES, pH 7.5, 4% DMSO, 0.003% Brij-35, 0.004% tween, 10 mM MgCl2, and 100 μM ATP (for IC50 determination), incubated at 28° C. for 90 minutes. After incubation, the reaction product was analyzed by electrophoretic mobility shift run on Caliper by manufacturer's protocol.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 413.53, ALogP 4.09, HBA 7, HBD 3, PSA 93.16, QED 0.44
Compound (SMILES): CN1CCN(c2nccn3c(-c4ccnc(NC(CN)c5ccsc5)n4)cnc23)CC1
InChIKey: XPCUPTAYHXVSFT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: FLT3 kinase assay was obtained from Claiper Life Sciences (Catalog #200-0423). The assay was carried out with human recombinant FLT3 (0.287 nM), fluoresce in labeled peptide substrate (with a peptide sequence of EAIYAAPFAKKK, 1.5 μM) and test compounds (in serial dilution) using 384-well plates, quantified by Caliper technology. Kinase reaction was performed in 100 mM HEPES, pH 7.5, 4% DMSO, 0.003% Brij-35, 0.004% tween, 10 mM MgCl2, and 100 μM ATP (for IC50 determination), incubated at 28° C. for 90 minutes. After incubation, the reaction product was analyzed by electrophoretic mobility shift run on Caliper by manufacturer's protocol.
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 435.56, ALogP 2.11, HBA 10, HBD 2, PSA 100.5, QED 0.47
Compound (SMILES): NCCC(Nc1nccc(-c2cnc3c(N[C@H]4CC[C@H](N)CC4)nccn23)n1)c1ccccc1
InChIKey: CAJDFWNCCCNSKI-ORXZLVCASA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: FLT3 kinase assay was obtained from Claiper Life Sciences (Catalog #200-0423). The assay was carried out with human recombinant FLT3 (0.287 nM), fluoresce in labeled peptide substrate (with a peptide sequence of EAIYAAPFAKKK, 1.5 μM) and test compounds (in serial dilution) using 384-well plates, quantified by Caliper technology. Kinase reaction was performed in 100 mM HEPES, pH 7.5, 4% DMSO, 0.003% Brij-35, 0.004% tween, 10 mM MgCl2, and 100 μM ATP (for IC50 determination), incubated at 28° C. for 90 minutes. After incubation, the reaction product was analyzed by electrophoretic mobility shift run on Caliper by manufacturer's protocol.
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 457.59, ALogP 3.37, HBA 9, HBD 4, PSA 132.07, QED 0.32
Compound (SMILES): NCC(Nc1nccc(-c2cnc3c(N[C@H]4CC[C@H](N)CC4)nccn23)n1)c1ccccc1
InChIKey: STZHVHMQXOAZDZ-RSBROLRWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: FLT3 kinase assay was obtained from Claiper Life Sciences (Catalog #200-0423). The assay was carried out with human recombinant FLT3 (0.287 nM), fluoresce in labeled peptide substrate (with a peptide sequence of EAIYAAPFAKKK, 1.5 μM) and test compounds (in serial dilution) using 384-well plates, quantified by Caliper technology. Kinase reaction was performed in 100 mM HEPES, pH 7.5, 4% DMSO, 0.003% Brij-35, 0.004% tween, 10 mM MgCl2, and 100 μM ATP (for IC50 determination), incubated at 28° C. for 90 minutes. After incubation, the reaction product was analyzed by electrophoretic mobility shift run on Caliper by manufacturer's protocol.
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 443.56, ALogP 2.98, HBA 9, HBD 4, PSA 132.07, QED 0.34
Compound (SMILES): CN1CCN(c2nccn3c(-c4ccnc(NC(CN)c5cccc(Cl)c5)n4)cnc23)CC1
InChIKey: MQNQQDGDRBRGKE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: FLT3 kinase assay was obtained from Claiper Life Sciences (Catalog #200-0423). The assay was carried out with human recombinant FLT3 (0.287 nM), fluoresce in labeled peptide substrate (with a peptide sequence of EAIYAAPFAKKK, 1.5 μM) and test compounds (in serial dilution) using 384-well plates, quantified by Caliper technology. Kinase reaction was performed in 100 mM HEPES, pH 7.5, 4% DMSO, 0.003% Brij-35, 0.004% tween, 10 mM MgCl2, and 100 μM ATP (for IC50 determination), incubated at 28° C. for 90 minutes. After incubation, the reaction product was analyzed by electrophoretic mobility shift run on Caliper by manufacturer's protocol.
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 463.98, ALogP 2.7, HBA 9, HBD 2, PSA 100.5, QED 0.45
Compound (SMILES): NCC(Nc1cccc(-c2cnc3c(N[C@H]4CC[C@H](N)CC4)nccn23)n1)c1ccccc1
InChIKey: DDJVUEGJFOZRNK-PTEGZUARSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: FLT3 kinase assay was obtained from Claiper Life Sciences (Catalog #200-0423). The assay was carried out with human recombinant FLT3 (0.287 nM), fluoresce in labeled peptide substrate (with a peptide sequence of EAIYAAPFAKKK, 1.5 μM) and test compounds (in serial dilution) using 384-well plates, quantified by Caliper technology. Kinase reaction was performed in 100 mM HEPES, pH 7.5, 4% DMSO, 0.003% Brij-35, 0.004% tween, 10 mM MgCl2, and 100 μM ATP (for IC50 determination), incubated at 28° C. for 90 minutes. After incubation, the reaction product was analyzed by electrophoretic mobility shift run on Caliper by manufacturer's protocol.
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 442.57, ALogP 3.59, HBA 8, HBD 4, PSA 119.18, QED 0.35
Compound (SMILES): NCCC(Nc1cccc(-c2cnc3c(N[C@H]4CC[C@H](N)CC4)nccn23)n1)c1ccccc1
InChIKey: DBBGMDHXSWKMAK-YGQOYYDZSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: FLT3 kinase assay was obtained from Claiper Life Sciences (Catalog #200-0423). The assay was carried out with human recombinant FLT3 (0.287 nM), fluoresce in labeled peptide substrate (with a peptide sequence of EAIYAAPFAKKK, 1.5 μM) and test compounds (in serial dilution) using 384-well plates, quantified by Caliper technology. Kinase reaction was performed in 100 mM HEPES, pH 7.5, 4% DMSO, 0.003% Brij-35, 0.004% tween, 10 mM MgCl2, and 100 μM ATP (for IC50 determination), incubated at 28° C. for 90 minutes. After incubation, the reaction product was analyzed by electrophoretic mobility shift run on Caliper by manufacturer's protocol.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 456.6, ALogP 3.98, HBA 8, HBD 4, PSA 119.18, QED 0.32
Compound (SMILES): N[C@H]1CC[C@H](Nc2nccn3c(-c4cccc(NCc5cccc(Cl)c5)n4)cnc23)CC1
InChIKey: ISEMTHNMRXPZGT-WGSAOQKQSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: FLT3 kinase assay was obtained from Claiper Life Sciences (Catalog #200-0423). The assay was carried out with human recombinant FLT3 (0.287 nM), fluoresce in labeled peptide substrate (with a peptide sequence of EAIYAAPFAKKK, 1.5 μM) and test compounds (in serial dilution) using 384-well plates, quantified by Caliper technology. Kinase reaction was performed in 100 mM HEPES, pH 7.5, 4% DMSO, 0.003% Brij-35, 0.004% tween, 10 mM MgCl2, and 100 μM ATP (for IC50 determination), incubated at 28° C. for 90 minutes. After incubation, the reaction product was analyzed by electrophoretic mobility shift run on Caliper by manufacturer's protocol.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 447.97, ALogP 4.74, HBA 7, HBD 3, PSA 93.16, QED 0.4
Compound (SMILES): N[C@H]1CC[C@H](Nc2nccn3c(-c4ccnc(NCc5ccccc5Cl)n4)cnc23)CC1
InChIKey: SLFXJHVIWBOZDD-QAQDUYKDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: FLT3 kinase assay was obtained from Claiper Life Sciences (Catalog #200-0423). The assay was carried out with human recombinant FLT3 (0.287 nM), fluoresce in labeled peptide substrate (with a peptide sequence of EAIYAAPFAKKK, 1.5 μM) and test compounds (in serial dilution) using 384-well plates, quantified by Caliper technology. Kinase reaction was performed in 100 mM HEPES, pH 7.5, 4% DMSO, 0.003% Brij-35, 0.004% tween, 10 mM MgCl2, and 100 μM ATP (for IC50 determination), incubated at 28° C. for 90 minutes. After incubation, the reaction product was analyzed by electrophoretic mobility shift run on Caliper by manufacturer's protocol.
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 448.96, ALogP 4.13, HBA 8, HBD 3, PSA 106.05, QED 0.41
Compound (SMILES): N[C@H]1CC[C@H](Nc2nccn3c(-c4cccc(NCc5ccsc5)n4)cnc23)CC1
InChIKey: OYNWNBXJGFPRIQ-QAQDUYKDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: FLT3 kinase assay was obtained from Claiper Life Sciences (Catalog #200-0423). The assay was carried out with human recombinant FLT3 (0.287 nM), fluoresce in labeled peptide substrate (with a peptide sequence of EAIYAAPFAKKK, 1.5 μM) and test compounds (in serial dilution) using 384-well plates, quantified by Caliper technology. Kinase reaction was performed in 100 mM HEPES, pH 7.5, 4% DMSO, 0.003% Brij-35, 0.004% tween, 10 mM MgCl2, and 100 μM ATP (for IC50 determination), incubated at 28° C. for 90 minutes. After incubation, the reaction product was analyzed by electrophoretic mobility shift run on Caliper by manufacturer's protocol.
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 419.56, ALogP 4.15, HBA 8, HBD 3, PSA 93.16, QED 0.43
Compound (SMILES): N[C@H]1CC[C@H](Nc2nccn3c(-c4cccc(NCc5ccccc5Cl)n4)cnc23)CC1
InChIKey: FHPSBGLSCUBAEV-IYARVYRRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: FLT3 kinase assay was obtained from Claiper Life Sciences (Catalog #200-0423). The assay was carried out with human recombinant FLT3 (0.287 nM), fluoresce in labeled peptide substrate (with a peptide sequence of EAIYAAPFAKKK, 1.5 μM) and test compounds (in serial dilution) using 384-well plates, quantified by Caliper technology. Kinase reaction was performed in 100 mM HEPES, pH 7.5, 4% DMSO, 0.003% Brij-35, 0.004% tween, 10 mM MgCl2, and 100 μM ATP (for IC50 determination), incubated at 28° C. for 90 minutes. After incubation, the reaction product was analyzed by electrophoretic mobility shift run on Caliper by manufacturer's protocol.
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 447.97, ALogP 4.74, HBA 7, HBD 3, PSA 93.16, QED 0.4
Compound (SMILES): N[C@H]1CC[C@H](Nc2nccn3c(-c4cccc(NCc5ccc(Cl)cc5)n4)cnc23)CC1
InChIKey: PXRKCHGZPPJPCJ-WGSAOQKQSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: FLT3 kinase assay was obtained from Claiper Life Sciences (Catalog #200-0423). The assay was carried out with human recombinant FLT3 (0.287 nM), fluoresce in labeled peptide substrate (with a peptide sequence of EAIYAAPFAKKK, 1.5 μM) and test compounds (in serial dilution) using 384-well plates, quantified by Caliper technology. Kinase reaction was performed in 100 mM HEPES, pH 7.5, 4% DMSO, 0.003% Brij-35, 0.004% tween, 10 mM MgCl2, and 100 μM ATP (for IC50 determination), incubated at 28° C. for 90 minutes. After incubation, the reaction product was analyzed by electrophoretic mobility shift run on Caliper by manufacturer's protocol.
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 447.97, ALogP 4.74, HBA 7, HBD 3, PSA 93.16, QED 0.4
Compound (SMILES): N[C@H]1CC[C@H](Nc2nccn3c(-c4cccc(NCc5cccs5)n4)cnc23)CC1
InChIKey: UYVGTKUPUMGVPL-WKILWMFISA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: FLT3 kinase assay was obtained from Claiper Life Sciences (Catalog #200-0423). The assay was carried out with human recombinant FLT3 (0.287 nM), fluoresce in labeled peptide substrate (with a peptide sequence of EAIYAAPFAKKK, 1.5 μM) and test compounds (in serial dilution) using 384-well plates, quantified by Caliper technology. Kinase reaction was performed in 100 mM HEPES, pH 7.5, 4% DMSO, 0.003% Brij-35, 0.004% tween, 10 mM MgCl2, and 100 μM ATP (for IC50 determination), incubated at 28° C. for 90 minutes. After incubation, the reaction product was analyzed by electrophoretic mobility shift run on Caliper by manufacturer's protocol.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 419.56, ALogP 4.15, HBA 8, HBD 3, PSA 93.16, QED 0.43
Compound (SMILES): Clc1ccccc1CNc1nccc(-c2cnc3c(NCCN4CCOCC4)nccn23)n1
InChIKey: DPUQNIMHIVQFDK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: FLT3 kinase assay was obtained from Claiper Life Sciences (Catalog #200-0423). The assay was carried out with human recombinant FLT3 (0.287 nM), fluoresce in labeled peptide substrate (with a peptide sequence of EAIYAAPFAKKK, 1.5 μM) and test compounds (in serial dilution) using 384-well plates, quantified by Caliper technology. Kinase reaction was performed in 100 mM HEPES, pH 7.5, 4% DMSO, 0.003% Brij-35, 0.004% tween, 10 mM MgCl2, and 100 μM ATP (for IC50 determination), incubated at 28° C. for 90 minutes. After incubation, the reaction product was analyzed by electrophoretic mobility shift run on Caliper by manufacturer's protocol.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 464.96, ALogP 3.2, HBA 9, HBD 2, PSA 92.5, QED 0.41
Compound (SMILES): Clc1cccc(CNc2nccc(-c3cnc4c(NCCN5CCOCC5)nccn34)n2)c1
InChIKey: UJBZSOWOCAPBSI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: FLT3 kinase assay was obtained from Claiper Life Sciences (Catalog #200-0423). The assay was carried out with human recombinant FLT3 (0.287 nM), fluoresce in labeled peptide substrate (with a peptide sequence of EAIYAAPFAKKK, 1.5 μM) and test compounds (in serial dilution) using 384-well plates, quantified by Caliper technology. Kinase reaction was performed in 100 mM HEPES, pH 7.5, 4% DMSO, 0.003% Brij-35, 0.004% tween, 10 mM MgCl2, and 100 μM ATP (for IC50 determination), incubated at 28° C. for 90 minutes. After incubation, the reaction product was analyzed by electrophoretic mobility shift run on Caliper by manufacturer's protocol.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 464.96, ALogP 3.2, HBA 9, HBD 2, PSA 92.5, QED 0.41
Compound (SMILES): NCCC(Nc1cccc(-c2cnc3c(NCCN4CCOCC4)nccn23)n1)c1cccc(Cl)c1
InChIKey: QETYPEAQOIAFIB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: FLT3 kinase assay was obtained from Claiper Life Sciences (Catalog #200-0423). The assay was carried out with human recombinant FLT3 (0.287 nM), fluoresce in labeled peptide substrate (with a peptide sequence of EAIYAAPFAKKK, 1.5 μM) and test compounds (in serial dilution) using 384-well plates, quantified by Caliper technology. Kinase reaction was performed in 100 mM HEPES, pH 7.5, 4% DMSO, 0.003% Brij-35, 0.004% tween, 10 mM MgCl2, and 100 μM ATP (for IC50 determination), incubated at 28° C. for 90 minutes. After incubation, the reaction product was analyzed by electrophoretic mobility shift run on Caliper by manufacturer's protocol.
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 507.04, ALogP 3.69, HBA 9, HBD 3, PSA 105.63, QED 0.3
Compound (SMILES): NCC(Nc1cccc(-c2cnc3c(NCCN4CCOCC4)nccn23)n1)c1cccc(Cl)c1
InChIKey: RBVORDMZXGLDPY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: FLT3 kinase assay was obtained from Claiper Life Sciences (Catalog #200-0423). The assay was carried out with human recombinant FLT3 (0.287 nM), fluoresce in labeled peptide substrate (with a peptide sequence of EAIYAAPFAKKK, 1.5 μM) and test compounds (in serial dilution) using 384-well plates, quantified by Caliper technology. Kinase reaction was performed in 100 mM HEPES, pH 7.5, 4% DMSO, 0.003% Brij-35, 0.004% tween, 10 mM MgCl2, and 100 μM ATP (for IC50 determination), incubated at 28° C. for 90 minutes. After incubation, the reaction product was analyzed by electrophoretic mobility shift run on Caliper by manufacturer's protocol.
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 493.02, ALogP 3.3, HBA 9, HBD 3, PSA 105.63, QED 0.33
Compound (SMILES): CC(Nc1ccc(F)cc1)c1cc(C(=O)NCCN(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: CDABTZXKPVOWOE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Enzyme Inhibition Assay: The inhibition of PI3Kβ, PI3Kα, PI3Kγ and PI3Kδ was evaluated in a Kinase Glo based enzyme activity assay using human recombinant enzymes. The assay measures depletion of ATP after incubation with enzyme, PIP2 and ATP plus compound. ATP at the end of the reaction is detected by addition of Kinase Glo reagent, in this the Ultra Glo luciferase (Promega) uses the ATP as a substrate to catalyze the mono-oxygenation of luciferin and the generation of light. A direct relationship exists between the luminescence measured with the Kinase-Glo Plus Reagent and the amount of ATP remaining in a completed kinase reaction and luminescence is inversely related to kinase activity.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 482.56, ALogP 3.23, HBA 7, HBD 2, PSA 87.05, QED 0.51
Compound (SMILES): CC(Nc1cccc(F)c1)c1cc(C(=O)NCCN(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: XUGMSUMJKZTWAC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Enzyme Inhibition Assay: The inhibition of PI3Kβ, PI3Kα, PI3Kγ and PI3Kδ was evaluated in a Kinase Glo based enzyme activity assay using human recombinant enzymes. The assay measures depletion of ATP after incubation with enzyme, PIP2 and ATP plus compound. ATP at the end of the reaction is detected by addition of Kinase Glo reagent, in this the Ultra Glo luciferase (Promega) uses the ATP as a substrate to catalyze the mono-oxygenation of luciferin and the generation of light. A direct relationship exists between the luminescence measured with the Kinase-Glo Plus Reagent and the amount of ATP remaining in a completed kinase reaction and luminescence is inversely related to kinase activity.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 482.56, ALogP 3.23, HBA 7, HBD 2, PSA 87.05, QED 0.51
Compound (SMILES): CC(Nc1ccccc1)c1cc(C(=O)NCCN(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: IGUXKRRCBYGCRH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Enzyme Inhibition Assay: The inhibition of PI3Kβ, PI3Kα, PI3Kγ and PI3Kδ was evaluated in a Kinase Glo based enzyme activity assay using human recombinant enzymes. The assay measures depletion of ATP after incubation with enzyme, PIP2 and ATP plus compound. ATP at the end of the reaction is detected by addition of Kinase Glo reagent, in this the Ultra Glo luciferase (Promega) uses the ATP as a substrate to catalyze the mono-oxygenation of luciferin and the generation of light. A direct relationship exists between the luminescence measured with the Kinase-Glo Plus Reagent and the amount of ATP remaining in a completed kinase reaction and luminescence is inversely related to kinase activity.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 464.57, ALogP 3.09, HBA 7, HBD 2, PSA 87.05, QED 0.53
Compound (SMILES): CC(Nc1cccc(Cl)c1F)c1cc(C(=O)NCCN(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: BVDGERTYPWXPSJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Enzyme Inhibition Assay: The inhibition of PI3Kβ, PI3Kα, PI3Kγ and PI3Kδ was evaluated in a Kinase Glo based enzyme activity assay using human recombinant enzymes. The assay measures depletion of ATP after incubation with enzyme, PIP2 and ATP plus compound. ATP at the end of the reaction is detected by addition of Kinase Glo reagent, in this the Ultra Glo luciferase (Promega) uses the ATP as a substrate to catalyze the mono-oxygenation of luciferin and the generation of light. A direct relationship exists between the luminescence measured with the Kinase-Glo Plus Reagent and the amount of ATP remaining in a completed kinase reaction and luminescence is inversely related to kinase activity.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 517, ALogP 3.89, HBA 7, HBD 2, PSA 87.05, QED 0.47