lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(-c5ncccn5)c5cc(F)ccc54)CC3)CC2)ccn1
InChIKey: ASYPSYLJDLVBFQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.61, ALogP 2.77, HBA 9, HBD 1, PSA 115.17, QED 0.42
Compound (SMILES): Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(-c5cnccn5)c5cc(F)ccc54)CC3)CC2)ccn1
InChIKey: ZEYMAJZOUSDWDE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]-N-alpha-methyl histamine from histamine H3 receptor in guinea pig brain homogenates
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 530.61, ALogP 2.77, HBA 9, HBD 1, PSA 115.17, QED 0.42
Compound (SMILES): C=CC(=O)Nc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(Cl)cc4)nc32)cc1
InChIKey: YQVNLEYHEXIBNV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET-based Z'-LYTE assay
Measurement: IC50 = 373.5 nM (pChEMBL 6.429999828338623)
Descriptors: MW 418.84, ALogP 3.7, HBA 7, HBD 2, PSA 101.8, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(Cl)cc4)nc32)c1
InChIKey: NPYHVKHWRDSLAV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET-based Z'-LYTE assay
Measurement: IC50 = 47.1 nM (pChEMBL 7.329999923706055)
Descriptors: MW 418.84, ALogP 3.7, HBA 7, HBD 2, PSA 101.8, QED 0.48
Compound (SMILES): C=CC(=O)Nc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCOCC5)cc4)nc32)cc1
InChIKey: CHFSRPYBDAIBQR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET-based Z'-LYTE assay
Measurement: IC50 = 5585 nM (pChEMBL 5.25)
Descriptors: MW 469.51, ALogP 2.88, HBA 9, HBD 2, PSA 114.27, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCOCC5)cc4)nc32)c1
InChIKey: NXZQKEJXOSVRFZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET-based Z'-LYTE assay
Measurement: IC50 = 6.95 nM (pChEMBL 8.15999984741211)
Descriptors: MW 469.51, ALogP 2.88, HBA 9, HBD 2, PSA 114.27, QED 0.41
Compound (SMILES): C=CC(=O)Nc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)cc1
InChIKey: DRGNKFXIAXKCCX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET-based Z'-LYTE assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 482.55, ALogP 2.8, HBA 9, HBD 2, PSA 108.28, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
InChIKey: JJQDZMPHVLCCFS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: EGFR kinase assay: In vitro enzyme activity assay: wild-type and various mutants (T790M, L858R, L861Q, L858 R/T790M) EGFR, Z′-Lyte Kinase Assay Kit were purchased from Invitrogen. 10 concentration gradients, from 5.1×10−11 mol/L to 1.0×10−6 mol/L, were set for all of the compounds to be tested. Concentrations of different kinases were determined based on the optimization of experiment, and the corresponding concentrations were: EGFR (PV3872, Invitrogen) 0.287 μg/μL, EGFR-T790M (PV4803, Invitrogen) 0.174 μg/μL, EGFR-L858R (PV4128, Invitrogen) 0.054 μg/μL, EGFR-L858R/T790M (PV4879, Invitrogen) 0.055 μg/μL. Compounds were diluted for 3 times in DMSO from 5.1×10−9 M to 1×10−4 M. 4 μL of compound was dissolved in 96 μL of water, to give a 4× compound solution. 40 μM ATP was dissolved in 1.33× kinase buffer, and a kinase/peptide mixture comprising 2× kinase, 4 μM tyrosine and four peptides was prepared for use. 10 μL of kinase reaction system comprised 2.5 μL of compound solution, 5 μL of Kinase/peptide mixture, and 2.5 μL of ATP solution. 5 μL of phosphopeptide solution was used in place of kinase/peptide mixture as 100% phosphorylation control. 2.5 μL of 1.33× kinase buffer was used to replace ATP solution as 100% inhibition control, and 2.5 μL of 4% DMSO solution was used to replace compound solution as 0% inhibition control. After thoroughly mixing the solution within the plate, the plate was incubated at room temperature for 1.5 hours. 5 μL of DevelopmentSolution was added into each well, and then the plate was incubated at room temperature for another 1 hour, and non-phosphorylated peptide was cleaved within this period. Finally, the reaction was quenched by adding 5 μL of Stop Reagent. The Plate was measured with EnVision Multilabel Reader (Perkin Elmer). Experimental data were calculated by using GraphPad Prism version 4.0.
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 482.55, ALogP 2.8, HBA 9, HBD 2, PSA 108.28, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCCCC5)cc4)nc32)c1
InChIKey: VJFSMDWEMFOWDK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET-based Z'-LYTE assay
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 467.53, ALogP 4.03, HBA 8, HBD 2, PSA 105.04, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCCC5)cc4)nc32)c1
InChIKey: HKNZEEWNPHTWIR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET-based Z'-LYTE assay
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 453.51, ALogP 3.64, HBA 8, HBD 2, PSA 105.04, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(N(CC)CC)cc4)nc32)c1
InChIKey: BIUVCZQWTOSTRS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET-based Z'-LYTE assay
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 455.52, ALogP 3.89, HBA 8, HBD 2, PSA 105.04, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(NC(C)=O)cc4)nc32)c1
InChIKey: JIJDVLXBQGQRQM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET-based Z'-LYTE assay
Measurement: IC50 = 4.53 nM (pChEMBL 8.34000015258789)
Descriptors: MW 441.45, ALogP 3, HBA 8, HBD 3, PSA 130.9, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(C(N)=O)cc4)nc32)c1
InChIKey: JWNAINYXINYHML-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: EGFR kinase assay: In vitro enzyme activity assay: wild-type and various mutants (T790M, L858R, L861Q, L858 R/T790M) EGFR, Z′-Lyte Kinase Assay Kit were purchased from Invitrogen. 10 concentration gradients, from 5.1×10−11 mol/L to 1.0×10−6 mol/L, were set for all of the compounds to be tested. Concentrations of different kinases were determined based on the optimization of experiment, and the corresponding concentrations were: EGFR (PV3872, Invitrogen) 0.287 μg/μL, EGFR-T790M (PV4803, Invitrogen) 0.174 μg/μL, EGFR-L858R (PV4128, Invitrogen) 0.054 μg/μL, EGFR-L858R/T790M (PV4879, Invitrogen) 0.055 μg/μL. Compounds were diluted for 3 times in DMSO from 5.1×10−9 M to 1×10−4 M. 4 μL of compound was dissolved in 96 μL of water, to give a 4× compound solution. 40 μM ATP was dissolved in 1.33× kinase buffer, and a kinase/peptide mixture comprising 2× kinase, 4 μM tyrosine and four peptides was prepared for use. 10 μL of kinase reaction system comprised 2.5 μL of compound solution, 5 μL of Kinase/peptide mixture, and 2.5 μL of ATP solution. 5 μL of phosphopeptide solution was used in place of kinase/peptide mixture as 100% phosphorylation control. 2.5 μL of 1.33× kinase buffer was used to replace ATP solution as 100% inhibition control, and 2.5 μL of 4% DMSO solution was used to replace compound solution as 0% inhibition control. After thoroughly mixing the solution within the plate, the plate was incubated at room temperature for 1.5 hours. 5 μL of DevelopmentSolution was added into each well, and then the plate was incubated at room temperature for another 1 hour, and non-phosphorylated peptide was cleaved within this period. Finally, the reaction was quenched by adding 5 μL of Stop Reagent. The Plate was measured with EnVision Multilabel Reader (Perkin Elmer). Experimental data were calculated by using GraphPad Prism version 4.0.
Measurement: IC50 = 4.39 nM (pChEMBL 8.359999656677246)
Descriptors: MW 427.42, ALogP 2.14, HBA 8, HBD 3, PSA 144.89, QED 0.4
Compound (SMILES): C=CC(=O)Nc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)cc1
InChIKey: BMYBPXJXNNXUJF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET-based Z'-LYTE assay
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 512.57, ALogP 2.8, HBA 10, HBD 2, PSA 117.51, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: YJAJTLZIWHYGPF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET-based Z'-LYTE assay
Measurement: IC50 = 3.82 nM (pChEMBL 8.420000076293945)
Descriptors: MW 512.57, ALogP 2.8, HBA 10, HBD 2, PSA 117.51, QED 0.36
Compound (SMILES): C=CC(=O)Nc1ccc(-n2c(=O)c(C)nc3cnc(Nc4ccc(OC)cc4)nc32)cc1
InChIKey: WZUJQAJDFCNKQS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET-based Z'-LYTE assay
Measurement: IC50 = 16338 nM (pChEMBL 4.789999961853027)
Descriptors: MW 428.45, ALogP 3.36, HBA 8, HBD 2, PSA 111.03, QED 0.45
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(C)nc3cnc(Nc4ccc(OC)cc4)nc32)c1
InChIKey: FGPPXNCHKYRZCI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET-based Z'-LYTE assay
Measurement: IC50 = 5.29 nM (pChEMBL 8.279999732971191)
Descriptors: MW 428.45, ALogP 3.36, HBA 8, HBD 2, PSA 111.03, QED 0.45
Compound (SMILES): COc1ccc(Nc2ncc3ncc(=O)n(-c4cccc(N)c4)c3n2)cc1
InChIKey: QKANEQHLFOWQRR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using poly-Glu-Tyr (4:1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 360.38, ALogP 2.51, HBA 8, HBD 2, PSA 107.95, QED 0.54
Compound (SMILES): COc1ccc(-n2c(=O)cnc3cnc(Nc4cccc(N)c4)nc32)cc1
InChIKey: FZEFYHUOKWGELA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET-based Z'-LYTE assay
Measurement: IC50 = 18280 nM (pChEMBL 4.739999771118164)
Descriptors: MW 360.38, ALogP 2.51, HBA 8, HBD 2, PSA 107.95, QED 0.54
Compound (SMILES): COc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(N)cc4)nc32)cc1
InChIKey: SUEFUBDCBOJENJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET-based Z'-LYTE assay
Measurement: IC50 = 25825 nM (pChEMBL 4.590000152587891)
Descriptors: MW 360.38, ALogP 2.51, HBA 8, HBD 2, PSA 107.95, QED 0.54
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2ncc3ncc(=O)n(-c4ccc(OC)cc4)c3n2)c1
InChIKey: ZZYRBJVUKKZJCS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: EGFR kinase assay: In vitro enzyme activity assay: wild-type and various mutants (T790M, L858R, L861Q, L858 R/T790M) EGFR, Z′-Lyte Kinase Assay Kit were purchased from Invitrogen. 10 concentration gradients, from 5.1×10−11 mol/L to 1.0×10−6 mol/L, were set for all of the compounds to be tested. Concentrations of different kinases were determined based on the optimization of experiment, and the corresponding concentrations were: EGFR (PV3872, Invitrogen) 0.287 μg/μL, EGFR-T790M (PV4803, Invitrogen) 0.174 μg/μL, EGFR-L858R (PV4128, Invitrogen) 0.054 μg/μL, EGFR-L858R/T790M (PV4879, Invitrogen) 0.055 μg/μL. Compounds were diluted for 3 times in DMSO from 5.1×10−9 M to 1×10−4 M. 4 μL of compound was dissolved in 96 μL of water, to give a 4× compound solution. 40 μM ATP was dissolved in 1.33× kinase buffer, and a kinase/peptide mixture comprising 2× kinase, 4 μM tyrosine and four peptides was prepared for use. 10 μL of kinase reaction system comprised 2.5 μL of compound solution, 5 μL of Kinase/peptide mixture, and 2.5 μL of ATP solution. 5 μL of phosphopeptide solution was used in place of kinase/peptide mixture as 100% phosphorylation control. 2.5 μL of 1.33× kinase buffer was used to replace ATP solution as 100% inhibition control, and 2.5 μL of 4% DMSO solution was used to replace compound solution as 0% inhibition control. After thoroughly mixing the solution within the plate, the plate was incubated at room temperature for 1.5 hours. 5 μL of DevelopmentSolution was added into each well, and then the plate was incubated at room temperature for another 1 hour, and non-phosphorylated peptide was cleaved within this period. Finally, the reaction was quenched by adding 5 μL of Stop Reagent. The Plate was measured with EnVision Multilabel Reader (Perkin Elmer). Experimental data were calculated by using GraphPad Prism version 4.0.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 414.43, ALogP 3.05, HBA 8, HBD 2, PSA 111.03, QED 0.47
Compound (SMILES): C=CC(=O)Nc1ccc(Nc2ncc3ncc(=O)n(-c4ccc(OC)cc4)c3n2)cc1
InChIKey: YRFYHYFKPSFNSZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET-based Z'-LYTE assay
Measurement: IC50 = 33885 nM (pChEMBL 4.46999979019165)
Descriptors: MW 414.43, ALogP 3.05, HBA 8, HBD 2, PSA 111.03, QED 0.47
Compound (SMILES): C=CC(=O)Nc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(OC)cc4)nc32)cc1
InChIKey: BPENWXBDNSHEHD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET-based Z'-LYTE assay
Measurement: IC50 = 5129 nM (pChEMBL 5.289999961853027)
Descriptors: MW 414.43, ALogP 3.05, HBA 8, HBD 2, PSA 111.03, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(OC)cc4)nc32)c1
InChIKey: BLWDOLCMBQDSMT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET-based Z'-LYTE assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 414.43, ALogP 3.05, HBA 8, HBD 2, PSA 111.03, QED 0.47
Compound (SMILES): C=CC(=O)Oc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(OC)cc4)nc32)cc1
InChIKey: UFEYPVTVHUTYJF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET-based Z'-LYTE assay
Measurement: IC50 = 60.4 nM (pChEMBL 7.21999979019165)
Descriptors: MW 415.41, ALogP 3.02, HBA 9, HBD 1, PSA 108.23, QED 0.29
Compound (SMILES): COc1ccc(Nc2ncc3ncc(=O)n(-c4ccc(NC(=O)/C=C/CN(C)C)cc4)c3n2)cc1
InChIKey: ZVPLRCNYKVNOMV-SNAWJCMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: EGFR kinase assay: In vitro enzyme activity assay: wild-type and various mutants (T790M, L858R, L861Q, L858 R/T790M) EGFR, Z′-Lyte Kinase Assay Kit were purchased from Invitrogen. 10 concentration gradients, from 5.1×10−11 mol/L to 1.0×10−6 mol/L, were set for all of the compounds to be tested. Concentrations of different kinases were determined based on the optimization of experiment, and the corresponding concentrations were: EGFR (PV3872, Invitrogen) 0.287 μg/μL, EGFR-T790M (PV4803, Invitrogen) 0.174 μg/μL, EGFR-L858R (PV4128, Invitrogen) 0.054 μg/μL, EGFR-L858R/T790M (PV4879, Invitrogen) 0.055 μg/μL. Compounds were diluted for 3 times in DMSO from 5.1×10−9 M to 1×10−4 M. 4 μL of compound was dissolved in 96 μL of water, to give a 4× compound solution. 40 μM ATP was dissolved in 1.33× kinase buffer, and a kinase/peptide mixture comprising 2× kinase, 4 μM tyrosine and four peptides was prepared for use. 10 μL of kinase reaction system comprised 2.5 μL of compound solution, 5 μL of Kinase/peptide mixture, and 2.5 μL of ATP solution. 5 μL of phosphopeptide solution was used in place of kinase/peptide mixture as 100% phosphorylation control. 2.5 μL of 1.33× kinase buffer was used to replace ATP solution as 100% inhibition control, and 2.5 μL of 4% DMSO solution was used to replace compound solution as 0% inhibition control. After thoroughly mixing the solution within the plate, the plate was incubated at room temperature for 1.5 hours. 5 μL of DevelopmentSolution was added into each well, and then the plate was incubated at room temperature for another 1 hour, and non-phosphorylated peptide was cleaved within this period. Finally, the reaction was quenched by adding 5 μL of Stop Reagent. The Plate was measured with EnVision Multilabel Reader (Perkin Elmer). Experimental data were calculated by using GraphPad Prism version 4.0.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 471.52, ALogP 2.98, HBA 9, HBD 2, PSA 114.27, QED 0.38
Compound (SMILES): COc1ccc(Nc2ncc3ncc(=O)n(-c4cccc(NC(=O)/C=C/CN(C)C)c4)c3n2)cc1
InChIKey: SJMNSZVROFACMM-VMPITWQZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: EGFR kinase assay: In vitro enzyme activity assay: wild-type and various mutants (T790M, L858R, L861Q, L858 R/T790M) EGFR, Z′-Lyte Kinase Assay Kit were purchased from Invitrogen. 10 concentration gradients, from 5.1×10−11 mol/L to 1.0×10−6 mol/L, were set for all of the compounds to be tested. Concentrations of different kinases were determined based on the optimization of experiment, and the corresponding concentrations were: EGFR (PV3872, Invitrogen) 0.287 μg/μL, EGFR-T790M (PV4803, Invitrogen) 0.174 μg/μL, EGFR-L858R (PV4128, Invitrogen) 0.054 μg/μL, EGFR-L858R/T790M (PV4879, Invitrogen) 0.055 μg/μL. Compounds were diluted for 3 times in DMSO from 5.1×10−9 M to 1×10−4 M. 4 μL of compound was dissolved in 96 μL of water, to give a 4× compound solution. 40 μM ATP was dissolved in 1.33× kinase buffer, and a kinase/peptide mixture comprising 2× kinase, 4 μM tyrosine and four peptides was prepared for use. 10 μL of kinase reaction system comprised 2.5 μL of compound solution, 5 μL of Kinase/peptide mixture, and 2.5 μL of ATP solution. 5 μL of phosphopeptide solution was used in place of kinase/peptide mixture as 100% phosphorylation control. 2.5 μL of 1.33× kinase buffer was used to replace ATP solution as 100% inhibition control, and 2.5 μL of 4% DMSO solution was used to replace compound solution as 0% inhibition control. After thoroughly mixing the solution within the plate, the plate was incubated at room temperature for 1.5 hours. 5 μL of DevelopmentSolution was added into each well, and then the plate was incubated at room temperature for another 1 hour, and non-phosphorylated peptide was cleaved within this period. Finally, the reaction was quenched by adding 5 μL of Stop Reagent. The Plate was measured with EnVision Multilabel Reader (Perkin Elmer). Experimental data were calculated by using GraphPad Prism version 4.0.
Measurement: IC50 = 6084 nM (pChEMBL 5.21999979019165)
Descriptors: MW 471.52, ALogP 2.98, HBA 9, HBD 2, PSA 114.27, QED 0.38
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(-n2c(=O)cnc3cnc(Nc4ccccc4)nc32)cc1
InChIKey: KGPLGVFZWCSDMU-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: EGFR kinase assay: In vitro enzyme activity assay: wild-type and various mutants (T790M, L858R, L861Q, L858 R/T790M) EGFR, Z′-Lyte Kinase Assay Kit were purchased from Invitrogen. 10 concentration gradients, from 5.1×10−11 mol/L to 1.0×10−6 mol/L, were set for all of the compounds to be tested. Concentrations of different kinases were determined based on the optimization of experiment, and the corresponding concentrations were: EGFR (PV3872, Invitrogen) 0.287 μg/μL, EGFR-T790M (PV4803, Invitrogen) 0.174 μg/μL, EGFR-L858R (PV4128, Invitrogen) 0.054 μg/μL, EGFR-L858R/T790M (PV4879, Invitrogen) 0.055 μg/μL. Compounds were diluted for 3 times in DMSO from 5.1×10−9 M to 1×10−4 M. 4 μL of compound was dissolved in 96 μL of water, to give a 4× compound solution. 40 μM ATP was dissolved in 1.33× kinase buffer, and a kinase/peptide mixture comprising 2× kinase, 4 μM tyrosine and four peptides was prepared for use. 10 μL of kinase reaction system comprised 2.5 μL of compound solution, 5 μL of Kinase/peptide mixture, and 2.5 μL of ATP solution. 5 μL of phosphopeptide solution was used in place of kinase/peptide mixture as 100% phosphorylation control. 2.5 μL of 1.33× kinase buffer was used to replace ATP solution as 100% inhibition control, and 2.5 μL of 4% DMSO solution was used to replace compound solution as 0% inhibition control. After thoroughly mixing the solution within the plate, the plate was incubated at room temperature for 1.5 hours. 5 μL of DevelopmentSolution was added into each well, and then the plate was incubated at room temperature for another 1 hour, and non-phosphorylated peptide was cleaved within this period. Finally, the reaction was quenched by adding 5 μL of Stop Reagent. The Plate was measured with EnVision Multilabel Reader (Perkin Elmer). Experimental data were calculated by using GraphPad Prism version 4.0.
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 441.5, ALogP 2.98, HBA 8, HBD 2, PSA 105.04, QED 0.42
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccccc4)nc32)c1
InChIKey: DYLDTESCOKKPMG-KPKJPENVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET-based Z'-LYTE assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 441.5, ALogP 2.98, HBA 8, HBD 2, PSA 105.04, QED 0.42
Compound (SMILES): C=CC(=O)Nc1ccc(-n2c(=O)cnc3cnc(Nc4ccccc4)nc32)cc1
InChIKey: SKEYVRLMSNIOGI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: EGFR kinase assay: In vitro enzyme activity assay: wild-type and various mutants (T790M, L858R, L861Q, L858 R/T790M) EGFR, Z′-Lyte Kinase Assay Kit were purchased from Invitrogen. 10 concentration gradients, from 5.1×10−11 mol/L to 1.0×10−6 mol/L, were set for all of the compounds to be tested. Concentrations of different kinases were determined based on the optimization of experiment, and the corresponding concentrations were: EGFR (PV3872, Invitrogen) 0.287 μg/μL, EGFR-T790M (PV4803, Invitrogen) 0.174 μg/μL, EGFR-L858R (PV4128, Invitrogen) 0.054 μg/μL, EGFR-L858R/T790M (PV4879, Invitrogen) 0.055 μg/μL. Compounds were diluted for 3 times in DMSO from 5.1×10−9 M to 1×10−4 M. 4 μL of compound was dissolved in 96 μL of water, to give a 4× compound solution. 40 μM ATP was dissolved in 1.33× kinase buffer, and a kinase/peptide mixture comprising 2× kinase, 4 μM tyrosine and four peptides was prepared for use. 10 μL of kinase reaction system comprised 2.5 μL of compound solution, 5 μL of Kinase/peptide mixture, and 2.5 μL of ATP solution. 5 μL of phosphopeptide solution was used in place of kinase/peptide mixture as 100% phosphorylation control. 2.5 μL of 1.33× kinase buffer was used to replace ATP solution as 100% inhibition control, and 2.5 μL of 4% DMSO solution was used to replace compound solution as 0% inhibition control. After thoroughly mixing the solution within the plate, the plate was incubated at room temperature for 1.5 hours. 5 μL of DevelopmentSolution was added into each well, and then the plate was incubated at room temperature for another 1 hour, and non-phosphorylated peptide was cleaved within this period. Finally, the reaction was quenched by adding 5 μL of Stop Reagent. The Plate was measured with EnVision Multilabel Reader (Perkin Elmer). Experimental data were calculated by using GraphPad Prism version 4.0.
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 384.4, ALogP 3.04, HBA 7, HBD 2, PSA 101.8, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccccc4)nc32)c1
InChIKey: CMZKQVFPFYPHOD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: EGFR kinase assay: In vitro enzyme activity assay: wild-type and various mutants (T790M, L858R, L861Q, L858 R/T790M) EGFR, Z′-Lyte Kinase Assay Kit were purchased from Invitrogen. 10 concentration gradients, from 5.1×10−11 mol/L to 1.0×10−6 mol/L, were set for all of the compounds to be tested. Concentrations of different kinases were determined based on the optimization of experiment, and the corresponding concentrations were: EGFR (PV3872, Invitrogen) 0.287 μg/μL, EGFR-T790M (PV4803, Invitrogen) 0.174 μg/μL, EGFR-L858R (PV4128, Invitrogen) 0.054 μg/μL, EGFR-L858R/T790M (PV4879, Invitrogen) 0.055 μg/μL. Compounds were diluted for 3 times in DMSO from 5.1×10−9 M to 1×10−4 M. 4 μL of compound was dissolved in 96 μL of water, to give a 4× compound solution. 40 μM ATP was dissolved in 1.33× kinase buffer, and a kinase/peptide mixture comprising 2× kinase, 4 μM tyrosine and four peptides was prepared for use. 10 μL of kinase reaction system comprised 2.5 μL of compound solution, 5 μL of Kinase/peptide mixture, and 2.5 μL of ATP solution. 5 μL of phosphopeptide solution was used in place of kinase/peptide mixture as 100% phosphorylation control. 2.5 μL of 1.33× kinase buffer was used to replace ATP solution as 100% inhibition control, and 2.5 μL of 4% DMSO solution was used to replace compound solution as 0% inhibition control. After thoroughly mixing the solution within the plate, the plate was incubated at room temperature for 1.5 hours. 5 μL of DevelopmentSolution was added into each well, and then the plate was incubated at room temperature for another 1 hour, and non-phosphorylated peptide was cleaved within this period. Finally, the reaction was quenched by adding 5 μL of Stop Reagent. The Plate was measured with EnVision Multilabel Reader (Perkin Elmer). Experimental data were calculated by using GraphPad Prism version 4.0.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 384.4, ALogP 3.04, HBA 7, HBD 2, PSA 101.8, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: WIBSCJFYXUIBMU-DEMLLOIYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of Cy5-pNPY from human Y5 receptor expressed in human HEC-1B cells after 90 to 120 mins by flow cytometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1673.95
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: LTZAFDDHKCKLIF-OQXRNXRFSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of Cy5-pNPY from human Y1 receptor expressed in HEL cells after 90 to 120 mins by flow cytometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1658.98
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: WJRYMJNKIVAKDN-CFKZHZCKSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of Cy5-pNPY from human Y1 receptor expressed in HEL cells after 90 to 120 mins by flow cytometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1656.96
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: GURBWRRZZPRYPX-BDNVQPKVSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of Cy5-pNPY from human Y1 receptor expressed in HEL cells after 90 to 120 mins by flow cytometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1642.94
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)C1(C)C)[C@@H](C)O)[C@@H](C)CC
InChIKey: XMKFOZJSGUOBPD-UEKNBPOFSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of Cy5-pNPY from human Y1 receptor expressed in HEL cells after 90 to 120 mins by flow cytometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1670.99
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H]1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)CC
InChIKey: WHYFKXFBZWHHNF-JHBAXKEZSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of Cy5-pNPY from human Y1 receptor expressed in HEL cells after 90 to 120 mins by flow cytometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1667
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: DIGGMVXZKSXPPQ-PCPOAYKLSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of Cy5-pNPY from human Y1 receptor expressed in HEL cells after 90 to 120 mins by flow cytometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1681.98
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](N)Cc1ccc(O)cc1
InChIKey: AMGVRRIOIXRWBL-YOGANYHLSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of Cy5-pNPY from human Y1 receptor expressed in HEL cells after 90 to 120 mins by flow cytometry
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 4153.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H]1C[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]2C[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)C2(C)C)C1(C)C)[C@@H](C)CC
InChIKey: MTFGLKCUHOHWPI-ZEOIPKQCSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of Cy5-pNPY from human Y1 receptor expressed in HEL cells after 90 to 120 mins by flow cytometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1695.06
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: CGXFKTPQEYTPLQ-BZGDUZLMSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of Cy5-pNPY from human Y1 receptor expressed in HEL cells after 90 to 120 mins by flow cytometry
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1661.98
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: HWIYZQDAFNEMLJ-DSKWLTCVSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of Cy5-pNPY from human Y1 receptor expressed in HEL cells after 90 to 120 mins by flow cytometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1676.01
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: HFEQQGRFKOONEQ-GVHBCULVSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of Cy5-pNPY from human Y1 receptor expressed in HEL cells after 90 to 120 mins by flow cytometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1661.98
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: HLMWFNBOZLAPKN-MSYCJHJPSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of Cy5-pNPY from human Y1 receptor expressed in HEL cells after 90 to 120 mins by flow cytometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1662.93
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: NTWPZMVJPHWOPJ-YUDYGECGSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of Cy5-pNPY from human Y1 receptor expressed in HEL cells after 90 to 120 mins by flow cytometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 748.89, ALogP -3.18, HBA 10, HBD 14, PSA 352.85, QED 0.03
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: DVFMZXMRSBGZSI-MPAKYALESA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of Cy5-pNPY from human Y1 receptor expressed in HEL cells after 90 to 120 mins by flow cytometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 746.87, ALogP -3.43, HBA 10, HBD 14, PSA 352.85, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: RMPKMDWFHGGGRV-QKUYTOGTSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of Cy5-pNPY from human Y2 receptor expressed in CHO cells after 90 to 120 mins by flow cytometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 810.96, ALogP -1.62, HBA 10, HBD 14, PSA 352.85, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: NOEROLAGMBMTEL-KLLDHOPQSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of Cy5-pNPY from human Y1 receptor expressed in HEL cells after 90 to 120 mins by flow cytometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 808.94, ALogP -1.86, HBA 10, HBD 14, PSA 352.85, QED 0.04
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(/C=C(\C#N)C(=O)NC2CC2)cc1)C(N)=O
InChIKey: IIZZPHMUHOCVEN-UZXAIGFNSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus 2 NS2B-NS3 protease using Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr as substrate preincubated for 15 mins followed by addition of substrate measured after 15 mins by fluorescence assay
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 652.8, ALogP 0.01, HBA 8, HBD 9, PSA 271.2, QED 0.03
Compound (SMILES): COc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)NCc2ccccc2)cc1
InChIKey: QEQGIVVMPNNCOY-LCUIJRPUSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1B10 expressed in Escherichia coli by fluorescence assay in presence of NADPH
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 400.43, ALogP 4.31, HBA 5, HBD 2, PSA 84.06, QED 0.52
Compound (SMILES): O=P(O)(O)C(Nc1cccc2ccccc12)P(=O)(O)O
InChIKey: MDQNHUVXMAEAFD-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 317.17, ALogP 1.89, HBA 3, HBD 5, PSA 127.09, QED 0.54
Compound (SMILES): O=P(O)(O)C(Nc1ccc(Oc2ccccc2)cc1)P(=O)(O)O
InChIKey: GPHBFHLZRQMFLJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: IC50 = 8210 nM (pChEMBL 5.090000152587891)
Descriptors: MW 359.21, ALogP 2.53, HBA 4, HBD 5, PSA 136.32, QED 0.5
Compound (SMILES): O=P(O)(O)C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)P(=O)(O)O
InChIKey: VRCNSKZUURJQAN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: IC50 = 8232 nM (pChEMBL 5.079999923706055)
Descriptors: MW 393.66, ALogP 3.18, HBA 4, HBD 5, PSA 136.32, QED 0.47
Compound (SMILES): O=P(O)(O)C(Nc1ccc(Oc2ccc(Br)cc2)cc1)P(=O)(O)O
InChIKey: ZSBBJNVNCGRSOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: IC50 = 8167 nM (pChEMBL 5.090000152587891)
Descriptors: MW 438.11, ALogP 3.29, HBA 4, HBD 5, PSA 136.32, QED 0.43
Compound (SMILES): O=P(O)(O)C(Nc1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: ADHSWFUIIRWNHD-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 336, ALogP 2.04, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): O=[N+]([O-])c1cc(NC(P(=O)(O)O)P(=O)(O)O)ccc1F
InChIKey: GSMGLRFAXIPFLS-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.1, ALogP 0.78, HBA 5, HBD 5, PSA 170.23, QED 0.3
Compound (SMILES): O=P(O)(O)C(Nc1cccc(C(F)(F)F)c1)P(=O)(O)O
InChIKey: SENUMOHBDKDZCG-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.11, ALogP 1.76, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): O=P(O)(O)C(Nc1cccc(F)c1)P(=O)(O)O
InChIKey: SCLGFWTXZFUITP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: IC50 = 8234 nM (pChEMBL 5.079999923706055)
Descriptors: MW 285.1, ALogP 0.88, HBA 3, HBD 5, PSA 127.09, QED 0.52
Compound (SMILES): N#Cc1ccc(NC(P(=O)(O)O)P(=O)(O)O)cc1
InChIKey: ZEZSYIYQVUYORL-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.12, ALogP 0.61, HBA 4, HBD 5, PSA 150.88, QED 0.51
Compound (SMILES): O=P(O)(O)C(Nc1ccc(O)cc1)P(=O)(O)O
InChIKey: XQVNOYYFZWUDCV-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.11, ALogP 0.44, HBA 4, HBD 6, PSA 147.32, QED 0.34
Compound (SMILES): Cc1ccc(NC(P(=O)(O)O)P(=O)(O)O)cc1
InChIKey: FVJHDPVFVSTFKH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.14, ALogP 1.05, HBA 3, HBD 5, PSA 127.09, QED 0.52
Compound (SMILES): O=P(O)(O)C(Nc1ccc(C(F)(F)F)cc1)P(=O)(O)O
InChIKey: RBHODZPTKHWXDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.11, ALogP 1.76, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): O=P(O)(O)C(Nc1ccc(Br)cc1)P(=O)(O)O
InChIKey: AXIAQHKDCQVIKV-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 346.01, ALogP 1.5, HBA 3, HBD 5, PSA 127.09, QED 0.52
Compound (SMILES): CCc1cc2c(c(CC)n1)CCC(=O)N2Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1.Cl
InChIKey: NAGGAAHTUXEGFG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: PDSP Secondary Binding target: DRD4 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 544.69 nM (pChEMBL 6.260000228881836)
Descriptors: MW 438.54, ALogP 4.53, HBA 5, HBD 1, PSA 87.66, QED 0.48
Compound (SMILES): O=C(OCC1CCN(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)CC1)c1c2n(c3ccccc13)CCCO2
InChIKey: UTKUAUJCYKQTFS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch-clamp technique
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 548.65, ALogP 5.34, HBA 8, HBD 1, PSA 98.16, QED 0.27
Compound (SMILES): CS(=O)(=O)O.O=C(O)c1ccccc1-c1ccc(CN2CCC(COC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1
InChIKey: JHPRTZIJFXCEMC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch-clamp technique
Measurement: IC50 = 47500 nM (pChEMBL 4.320000171661377)
Descriptors: MW 524.62, ALogP 5.86, HBA 6, HBD 1, PSA 81, QED 0.31
Compound (SMILES): O=[N+]([O-])c1ccc(NC(P(=O)(O)O)P(=O)(O)O)cc1
InChIKey: HTWBLJFKBSZUAN-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 312.11, ALogP 0.65, HBA 5, HBD 5, PSA 170.23, QED 0.3
Compound (SMILES): O=P(O)(O)C(Nc1ccc(Cl)cc1)P(=O)(O)O
InChIKey: PPOZCMYPJMEBPT-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.56, ALogP 1.39, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): O=P(O)(O)C(Nc1ccccc1)P(=O)(O)O
InChIKey: XVNZXEWQQDCZSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: IC50 = 8922 nM (pChEMBL 5.050000190734863)
Descriptors: MW 267.11, ALogP 0.74, HBA 3, HBD 5, PSA 127.09, QED 0.51
Compound (SMILES): O=P(O)(O)C(Nc1ccc(F)cc1)P(=O)(O)O
InChIKey: CXOBNZQSLVRTMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.1, ALogP 0.88, HBA 3, HBD 5, PSA 127.09, QED 0.52