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Compound Detail

CHEMBL2216827

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C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2216827
Phase Preclinical
Structure Type MOL
InChI Key VVLHQJDAUIPZFH-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

499.5
MW (Da)
4.77
ALogP
8
HBA
4
HBD
130.2
PSA (Ų)
0.24
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22FN7O3
MW 499.51
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.22

Activity Summary

IC50 9 meas. best 9.0
Ki 1 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.0 8.51 1.0 2
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 7.26 6.9267 55.0 3
Tyrosine-protein kinase BTK
CHEMBL5251
 Ki 6.68 6.68 209.2 1
Epidermal growth factor receptor
CHEMBL203
 IC50 6.26 6.2167 550.0 3
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 5.81 5.81 1533.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 1.0 nM 9.0 Inhibition of Btk in human Ramos cells 22621397
Tyrosine-protein kinase BTK IC50 = 9.5 nM 8.02 Inhibition of full length recombinant human N-terminal His tagged BKT expressed ... 28315597
Tyrosine-protein kinase ITK/TSK IC50 = 55.0 nM 7.26 Omnia Assay: ITK: This example describes continuous-read kinase assays to measur... -
Tyrosine-protein kinase ITK/TSK IC50 = 55.0 nM 7.26 Omnia Assay Protocol : Briefly, 10× stocks of EGFR-WT (PV3872) from Invitrogen a... -
Tyrosine-protein kinase BTK Ki = 209.2 nM 6.68 Reversible inhibition of full length recombinant human N-terminal His tagged BKT... 28315597
Epidermal growth factor receptor IC50 = 550.0 nM 6.26 Omnia Assay: EGFR (WT) and EGFR (T790M/L858R): The Omnia Assay Protocol for pote... -
Epidermal growth factor receptor IC50 = 550.0 nM 6.26 Omnia Assay Protocol : Briefly, 10× stocks of EGFR-WT (PV3872) from Invitrogen a... -
Tyrosine-protein kinase ITK/TSK IC50 = 550.0 nM 6.26 Omnia Assay: Briefly, 10x stocks of EGFR-WT (PV3872) from Invitrogen and EGFR-T7... -
Epidermal growth factor receptor IC50 = 737.0 nM 6.13 Inhibition of recombinant human N-terminal GST-tagged wild-type EGFR (695 to end... 28315597
Tyrosine-protein kinase JAK3 IC50 = 1533.0 nM 5.81 Inhibition of recombinant human N-terminal GST-tagged JAK3 (781 to end residues)... 28315597

Literature References

PubMed DOI Target Context # Activities
28315597 10.1016/j.ejmech.2017.03.001 Tyrosine-protein kinase BTK 4
22621397 10.1021/jm3003203 Tyrosine-protein kinase BTK 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
22621397 10.1021/jm3003203 Mus musculus 1
28315597 10.1016/j.ejmech.2017.03.001 Epidermal growth factor receptor 1
28315597 10.1016/j.ejmech.2017.03.001 Tyrosine-protein kinase JAK3 1
28315597 10.1016/j.ejmech.2017.03.001 Cytoplasmic tyrosine-protein kinase BMX 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
38157838 10.1016/j.bmc.2023.117561 Unchecked 1

Data from ChEMBL 36 via Core Engine