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Compound Detail

CHEMBL5188373

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COCC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5188373
Phase Preclinical
Structure Type MOL
InChI Key LVLFSSZNAIKYCD-UHFFFAOYSA-N
26
Targets
27
Activities
1
Assay Types
5
PK Parameters
20
Publications
0
Known Names

Molecular Properties

701.6
MW (Da)
5.61
ALogP
11
HBA
2
HBD
110.3
PSA (Ų)
0.26
QED
3
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H42BrN6O5P
MW 701.60
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness -0.91

Activity Summary

IC50 27 meas. best 10.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 10.05 9.78 0.1 2
Focal adhesion kinase 1
CHEMBL2695
 IC50 9.29 9.29 0.5 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 8.89 8.89 1.3 1
Tyrosine-protein kinase Fer
CHEMBL3982
 IC50 8.89 8.89 1.3 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.47 8.47 3.4 1
Ribosomal protein S6 kinase alpha-1
CHEMBL2553
 IC50 8.4 8.4 4.0 1
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
 IC50 8.33 8.33 4.7 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 8.11 8.11 7.8 1
Protein-tyrosine kinase 6
CHEMBL4601
 IC50 7.96 7.96 11.0 1
BaF3
CHEMBL614524
 IC50 7.85 7.85 14.0 1
Tyrosine-protein kinase receptor UFO
CHEMBL4895
 IC50 7.39 7.39 41.0 1
Polycystin-1
CHEMBL5772
 IC50 7.09 7.09 81.0 1
Unchecked
CHEMBL612545
 IC50 7.07 7.07 86.0 1
Rho-associated protein kinase 1
CHEMBL3231
 IC50 6.98 6.98 104.0 1
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 6.88 6.88 131.0 1
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 6.74 6.74 183.0 1
Platelet-derived growth factor receptor alpha
CHEMBL2007
 IC50 6.58 6.58 266.0 1
Ephrin type-A receptor 1
CHEMBL5810
 IC50 6.54 6.54 292.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 6.45 6.45 357.0 1
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 6.36 6.36 441.0 1
Aurora kinase A
CHEMBL4722
 IC50 6.34 6.34 455.0 1
Ephrin type-B receptor 2
CHEMBL3290
 IC50 5.91 5.91 1229.0 1
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 5.71 5.71 1942.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 5.39 5.39 4085.0 1
Mitogen-activated protein kinase 3
CHEMBL3385
 IC50 5.33 5.33 4661.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 5.25 5.25 5649.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 11593.0 ng.hr.mL-1 Mus musculus
AUC 11631.0 ng.hr.mL-1 Mus musculus
Cmax 2840.65 nM Mus musculus
MRT 4.7 hr Mus musculus
T1/2 2.9 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 0.09 nM 10.05 Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using TK as ... 35810715
Epidermal growth factor receptor IC50 = 0.31 nM 9.51 Inhibition of EGFR del18/T790M/C797S triple mutant (unknown origin) using TK as ... 35810715
Focal adhesion kinase 1 IC50 = 0.51 nM 9.29 Inhibition of FAK (unknown origin) 35810715
Tyrosine-protein kinase Fer IC50 = 1.3 nM 8.89 Inhibition of FER (unknown origin) 35810715
Platelet-derived growth factor receptor beta IC50 = 1.3 nM 8.89 Inhibition of PDGFRbeta (unknown origin) 35810715
Tyrosine-protein kinase JAK2 IC50 = 3.4 nM 8.47 Inhibition of JAK2 (unknown origin) 35810715
Ribosomal protein S6 kinase alpha-1 IC50 = 4.0 nM 8.4 Inhibition of RSK1 (unknown origin) 35810715
Proto-oncogene tyrosine-protein kinase ROS IC50 = 4.7 nM 8.33 Inhibition of ROS (unknown origin) 35810715
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 7.8 nM 8.11 Inhibition of RET (unknown origin) 35810715
Protein-tyrosine kinase 6 IC50 = 11.0 nM 7.96 Inhibition of BRK (unknown origin) 35810715
BaF3 IC50 = 14.0 nM 7.85 Antiproliferative activity against mouse BaF3 cells harboring del18/T790M/C797S ... 35810715
Tyrosine-protein kinase receptor UFO IC50 = 41.0 nM 7.39 Inhibition of AXL (unknown origin) 35810715
Polycystin-1 IC50 = 81.0 nM 7.09 Inhibition of PKD1 (unknown origin) 35810715
Unchecked IC50 = 86.0 nM 7.07 Inhibition of ABL (unknown origin) 35810715
Rho-associated protein kinase 1 IC50 = 104.0 nM 6.98 Inhibition of ROCK1 (unknown origin) 35810715
Serine/threonine-protein kinase Chk1 IC50 = 131.0 nM 6.88 Inhibition of CHK1 (unknown origin) 35810715
Tyrosine-protein kinase BTK IC50 = 183.0 nM 6.74 Inhibition of BTK (unknown origin) 35810715
Platelet-derived growth factor receptor alpha IC50 = 266.0 nM 6.58 Inhibition of PDGFRalpha (unknown origin) 35810715
Ephrin type-A receptor 1 IC50 = 292.0 nM 6.54 Inhibition of EphA1 (unknown origin) 35810715
Mast/stem cell growth factor receptor Kit IC50 = 357.0 nM 6.45 Inhibition of c-KIT (unknown origin) 35810715

Literature References

PubMed DOI Target Context # Activities
35810715 10.1016/j.bmc.2022.116907 ADMET 26
35810715 10.1016/j.bmc.2022.116907 BaF3 7
35810715 10.1016/j.bmc.2022.116907 Unchecked 7
35810715 10.1016/j.bmc.2022.116907 PC-9 3
35810715 10.1016/j.bmc.2022.116907 Epidermal growth factor receptor 3
35810715 10.1016/j.bmc.2022.116907 Proto-oncogene tyrosine-protein kinase receptor Ret 1
35810715 10.1016/j.bmc.2022.116907 Aurora kinase A 1
35810715 10.1016/j.bmc.2022.116907 Tyrosine-protein kinase receptor UFO 1
35810715 10.1016/j.bmc.2022.116907 Ephrin type-A receptor 1 1
35810715 10.1016/j.bmc.2022.116907 Ephrin type-B receptor 2 1
35810715 10.1016/j.bmc.2022.116907 Tyrosine-protein kinase Fer 1
35810715 10.1016/j.bmc.2022.116907 Platelet-derived growth factor receptor beta 1
35810715 10.1016/j.bmc.2022.116907 Proto-oncogene tyrosine-protein kinase ROS 1
35810715 10.1016/j.bmc.2022.116907 Tyrosine-protein kinase JAK2 1
35810715 10.1016/j.bmc.2022.116907 Mitogen-activated protein kinase 14 1
35810715 10.1016/j.bmc.2022.116907 CDK6/cyclin D3 1
35810715 10.1016/j.bmc.2022.116907 Tyrosine-protein kinase BTK 1
35810715 10.1016/j.bmc.2022.116907 Serine/threonine-protein kinase pim-1 1
35810715 10.1016/j.bmc.2022.116907 Ribosomal protein S6 kinase alpha-1 1
35810715 10.1016/j.bmc.2022.116907 Protein-tyrosine kinase 6 1

Data from ChEMBL 36 via Core Engine