lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant full length human His-tagged AKT1 expressed in baculovirus expression system using serine/threonine-06 peptide as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: ATAD2A DiscoverX BROMOscan
Measurement: Kd = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1O[C@@H]1CCNC[C@@H]1C
InChIKey: LSPPODQSTNTKTE-AAORLSLPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94782
Assay: Inhibition of His6-tagged human USP1 expressed in insect Sf21 cells coexpressing untagged UAF1 assessed as cleavage of Ubiquitin-Rhodamine110-glycine to Ubiquitin and Rhodamine110-glycine using Ubiquitin-Rhodamine110-glycine as substrate by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.09, ALogP 5.44, HBA 6, HBD 1, PSA 71.53, QED 0.45
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant full length human His-tagged AKT2 expressed in baculovirus expression system using Ser/Thr-06 peptide as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULI0
Assay: ATAD2B DiscoverX BROMOscan
Measurement: Kd = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1O[C@@H]1CCNC[C@@H]1C
InChIKey: LSPPODQSTNTKTE-AAORLSLPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 (unknown origin) by biochemical assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.09, ALogP 5.44, HBA 6, HBD 1, PSA 71.53, QED 0.45
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant full length human His-tagged AKT3 expressed in baculovirus expression system using Ser/Thr-06 peptide as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: BAZ2A DiscoverX BROMOscan
Measurement: Kd = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1O[C@@H]1CCNC[C@@H]1C
InChIKey: LSPPODQSTNTKTE-AAORLSLPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L3 (SINGLE PROTEIN), Homo sapiens
UniProt: P15374
Assay: Inhibition of human GST-tagged UCHL3 expressed in Escherichia coli assessed as cleavage of Ubiquitin-Rhodamine110-glycine to Ubiquitin and Rhodamine110-glycine using Ubiquitin-Rhodamine110-glycine as substrate by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.09, ALogP 5.44, HBA 6, HBD 1, PSA 71.53, QED 0.45
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of recombinant GST-tagged human ALK4 (150 to 505 residues) expressed in baculovirus expression system using Ser/Thr-16 peptide as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: BAZ2B DiscoverX BROMOscan
Measurement: Kd = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Inhibition of recombinant full length GST/His-tagged human AMPK alpha1/beta1/gamma1 expressed in insect cells using Ser/Thr-23 peptide as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: BRD1 DiscoverX BROMOscan
Measurement: Kd = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Inhibition of recombinant full length GST/His-tagged human AMPK alpha2/beta1/gamma1 expressed in baculovirus expression system using Ser/Thr-23 peptide as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: BRD2(1) DiscoverX BROMOscan
Measurement: Kd = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant full length His-tagged human AURKB expressed in baculovirus expression system using Ser/Thr-01 peptide as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: BRD2(2) DiscoverX BROMOscan
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of recombinant full length GST-tagged human AURKC expressed in baculovirus expression system using Ser/Thr-19 peptide as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: BRD3(1) DiscoverX BROMOscan
Measurement: Kd = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant full length human GST-tagged AXL expressed in insect expression system using tyrosine-6 peptide as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: BRD3(2) DiscoverX BROMOscan
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of recombinant full length human His-tagged BLK cytoplasmic domain expressed in baculovirus expression system using tyrosine-1 peptide as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: BRD4(1) DiscoverX BROMOscan
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of recombinant full length human His-tagged BMX cytoplasmic domain expressed in baculovirus expression system using tyrosine-1 peptide as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: BRD4(2) DiscoverX BROMOscan
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant full length human GST-tagged BRAF expressed in baculovirus expression system using tyrosine-1 peptide as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: BRD7 DiscoverX BROMOscan
Measurement: Kd = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length N-terminal GST-tagged human BRAF V599E mutant (416 to 766 residues) expressed in baculovirus expression system using Ser/Thr 03 as substrate after 1 hr in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0E9
Assay: BRD8(1) DiscoverX BROMOscan
Measurement: Kd = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: Inhibition of recombinant GST-tagged human BRSK1 expressed in baculovirus expression system using Ser/Thr-21 as substrate after 1 hr in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0E9
Assay: BRD8(2) DiscoverX BROMOscan
Measurement: Kd = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14012
Assay: Inhibition of full length human CAMK1 alpha expressed in baculovirus expression system using ZIPtide as substrate after 1 hr in presence of ATP by TR-FRET based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: BRD9 DiscoverX BROMOscan
Measurement: Kd = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU85
Assay: Inhibition of recombinant full length human His-tagged CAMK1delta expressed in baculovirus expression system using serine/threonine-25 peptide as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: BRDT(1) DiscoverX BROMOscan
Measurement: Kd = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: Inhibition of recombinant full length human His-tagged CAMK2alpha expressed in baculovirus expression system using serine/threonine-4 peptide as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: BRDT(2) DiscoverX BROMOscan
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13554
Assay: Inhibition of recombinant full length human His-tagged CAMK2beta expressed in baculovirus expression system using serine/threonine-17 peptide as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: BRPF1 DiscoverX BROMOscan
Measurement: Kd = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of recombinant full length human His-tagged CAMK2D expressed in baculovirus expression system using serine/threonine-04 peptide as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Bromodomain and PHD finger-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULD4
Assay: BRPF3 DiscoverX BROMOscan
Measurement: Kd = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Calcium/calmodulin-dependent protein kinase type IV (SINGLE PROTEIN), Homo sapiens
UniProt: Q16566
Assay: Inhibition of recombinant full length human full length GST-tagged CAMK4 expressed in Escherichia coli expression system using serine/threonine-13 peptide as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: CECR2 DiscoverX BROMOscan
Measurement: Kd = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Inhibition of recombinant human His-tagged MRCKalpha catalytic domain (1 to 473 residues) expressed in baculovirus expression system using serine/threonine-13 peptide as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: CREBBP DiscoverX BROMOscan
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Serine/threonine-protein kinase MRCK beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S2
Assay: Inhibition of recombinant human His-tagged MRCKB catalytic domain expressed in baculovirus expression system using serine/threonine-13 peptide as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: EP300 DiscoverX BROMOscan
Measurement: Kd = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant full length human His-tagged CDK1/CyclinB expressed in baculovirus expression system using serine/threonine-18 peptide as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: FALZ DiscoverX BROMOscan
Measurement: Kd = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant full length human His-tagged CDK2/Cyclin A expressed in baculovirus expression system using serine/threonine-12 peptide as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92830
Assay: GCN5L2 DiscoverX BROMOscan
Measurement: Kd = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant full length human GST/His-tagged CDK5/p25 expressed in baculovirus expression system using serine/threonine-12 peptide as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: PBRM1(2) DiscoverX BROMOscan
Measurement: Kd = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant full length human His-tagged CDK5/p35 expressed in baculovirus expression system using serine/threonine-12 peptide as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: PBRM1(5) DiscoverX BROMOscan
Measurement: Kd = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of recombinant full length human His-tagged CDK7/CyclinH/MAT1 expressed in baculovirus expression system using CDK7/9tide peptide as substrate incubated for 60 mins in presence of ATP by Adapta assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: PCAF DiscoverX BROMOscan
Measurement: Kd = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full length human His-tagged CDK9/CyclinT1 expressed in baculovirus expression system using CDK7/9tide peptide as substrate incubated for 60 mins in presence of ATP by Adapta assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: SMARCA2 DiscoverX BROMOscan
Measurement: Kd = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant human full-length His-tagged CHEK1 expressed in baculovirus expression system using FRET-labeled Ser/Thr 19 peptide as substrate measured after 1 hr in presence of ATP by Z'-lyte assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: SMARCA4 DiscoverX BROMOscan
Measurement: Kd = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human full-length His-tagged CHEK2 expressed in baculovirus expression system using FRET-labeled Ser/Thr 07 peptide as substrate measured after 1 hr in presence of ATP by Z'-lyte assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: TAF1(2) DiscoverX BROMOscan
Measurement: Kd = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human GST-tagged CLK1 catalytic domain (129 to 484 residues) expressed in Escherichia coli expression system using serine/threonine-9 peptide as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IZX4
Assay: TAF1L(2) DiscoverX BROMOscan
Measurement: Kd = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant human GST-tagged CLK2 catalytic domain (137 to 498 residues) expressed in baculovirus expression system using serine/threonine-6 peptide as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: TRIM24(PHD,Bromo.) DiscoverX BROMOscan
Measurement: Kd = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant full length human GST-tagged CLK3 expressed in baculovirus expression system using serine/threonine-18 peptide as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: TRIM33(PHD,Bromo.) DiscoverX BROMOscan
Measurement: Kd = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R catalytic domain (538 to 910 residues) expressed in baculovirus expression system using tyrosine-1 peptide as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Bromodomain and WD repeat-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSI6
Assay: WDR9(2) DiscoverX BROMOscan
Measurement: Kd = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of recombinant full length human His-tagged CSK expressed in Escherichia coli expression system using tyrosine-2 peptide as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Cross screening panel
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of recombinant full length human GST-tagged CSNK1A1 expressed in baculovirus expression system using fluorophore-labeled serine/threonine-11 peptide as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Cross screening panel
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full-length GST-tagged CSNK1D expressed in baculovirus expression system using FRET-labeled Ser/Thr 11 peptide as substrate measured after 1 hr in presence of ATP by Z'-lyte assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Cross screening panel
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human full-length GST-tagged CSNK1E expressed in insect cells using FRET-labeled Ser/Thr 11 peptide as substrate measured after 1 hr in presence of ATP by Z'-lyte assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Cross screening panel
Measurement: EC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Casein kinase I isoform gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCP0
Assay: Inhibition of recombinant human full-length GST-tagged CSNK1G1 expressed in baculovirus expression system using FRET-labeled Ser/Thr 05 peptide as substrate measured after 1 hr in presence of ATP by Z'-lyte assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Cross screening panel
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: Inhibition of recombinant human full-length His-tagged CSNK1G2 expressed in baculovirus expression system using FRET-labeled Ser/Thr 05 peptide as substrate measured after 1 hr in presence of ATP by Z'-lyte assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Cross screening panel
Measurement: EC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: Inhibition of recombinant human full-length GST-tagged CSNK1G3 expressed in baculovirus expression system using FRET-labeled Ser/Thr 05 peptide as substrate measured after 1 hr in presence of ATP by Z'-lyte assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Cross screening panel
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human full-length His-tagged CSNK2A1 expressed in baculovirus expression system using FRET-labeled Ser/Thr 11 peptide as substrate measured after 1 hr in presence of ATP by Z'-lyte assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Cross screening panel
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of recombinant human full-length GST-tagged CSNK2A2 expressed in baculovirus expression system using FRET-labeled Ser/Thr 11 peptide as substrate measured after 1 hr in presence of ATP by Z'-lyte assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Cross screening panel
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Death-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53355
Assay: Inhibition of recombinant human GST-tagged DAPK1 catalytic domain (1 to 363 residues) expressed in baculovirus expression system using ZIPtide peptide as substrate incubated for 60 mins in presence of ATP by Adapta assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Cross screening panel
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: Inhibition of recombinant human full-length GST-tagged DAPK3 expressed in baculovirus expression system using FRET-labeled Ser/Thr 13 peptide as substrate measured after 1 hr in presence of ATP by Z'-lyte assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Cross screening panel
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Serine/threonine-protein kinase DCLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N568
Assay: Inhibition of recombinant full length human GST-tagged DCAMKL2 expressed in baculovirus expression system using serine/threonine-17 peptide as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P02708
Assay: Cross screening panel
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of recombinant human DNA-PK expressed in baculovirus expression system using serine/threonine-26 peptide as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P02708
Assay: Cross screening panel
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant full length human GST-tagged DYRK1A expressed in baculovirus expression system using serine/threonine-18 peptide as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Cross screening panel
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant full length human GST-tagged DYRK1B expressed in baculovirus expression system using serine/threonine-18 peptide as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Cross screening panel
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of recombinant full length human GST-tagged DYRK3 expressed in baculovirus expression system using serine/threonine-9 peptide as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Cross screening panel
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of recombinant full length human GST-tagged DYRK4 expressed in baculovirus expression system using serine/threonine-9 peptide as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Cross screening panel
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of recombinant human full length GST-tagged EEF2K expressed in Escherichia coli expression system using serine/threonine-24 peptide as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Cross screening panel
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR expressed in baculovirus expression system using tyr-04 peptide as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Cross screening panel
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant GST-tagged EGFR L858R mutant expressed in baculovirus expression system using tyrosine 4 peptide as substrate after 60 mins in presence of ATP FRET based Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82