Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4077588

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Nc1nccn2c([C@@H]3CCCN(C4CCOCC4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4077588
Phase Preclinical
Structure Type MOL
InChI Key LSJWYMSFUWBGPN-GOSISDBHSA-N
17
Targets
18
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

583.6
MW (Da)
5.14
ALogP
8
HBA
2
HBD
110.7
PSA (Ų)
0.31
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H29F4N7O2
MW 583.59
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -1.27

Activity Summary

IC50 18 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.1 8.145 0.8 2
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 8.15 8.15 7.0 1
Tyrosine-protein kinase Fgr
CHEMBL4454
 IC50 7.66 7.66 22.0 1
Tyrosine-protein kinase Blk
CHEMBL2250
 IC50 7.54 7.54 29.0 1
Tyrosine-protein kinase Yes
CHEMBL2073
 IC50 7.5 7.5 32.0 1
Protein-tyrosine kinase 6
CHEMBL4601
 IC50 7.32 7.32 48.0 1
Tyrosine-protein kinase Srms
CHEMBL5703
 IC50 7.3 7.3 50.0 1
Receptor tyrosine-protein kinase erbB-4
CHEMBL3009
 IC50 7.23 7.23 59.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 7.11 7.11 77.0 1
Tyrosine-protein kinase FRK
CHEMBL4223
 IC50 7.07 7.07 85.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 7.0 7.0 100.0 1
Tyrosine-protein kinase Fyn
CHEMBL1841
 IC50 6.98 6.98 105.0 1
Tyrosine-protein kinase Lyn
CHEMBL3905
 IC50 6.94 6.94 115.0 1
Cytoplasmic tyrosine-protein kinase BMX
CHEMBL3834
 IC50 6.9 6.9 127.0 1
Tyrosine-protein kinase Tec
CHEMBL4246
 IC50 6.77 6.77 170.0 1
Tyrosine-protein kinase TXK
CHEMBL4367
 IC50 6.64 6.64 231.0 1
Tyrosine-protein kinase CSK
CHEMBL2634
 IC50 6.34 6.34 455.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 0.8 nM 9.1 Inhibition of recombinant full-length His6-tagged BTK (unknown origin) expressed... 28720503
Tyrosine-protein kinase Lck IC50 = 7.0 nM 8.15 Inhibition of LCK (unknown origin) 28720503
Tyrosine-protein kinase Fgr IC50 = 22.0 nM 7.66 Inhibition of FGR (unknown origin) 28720503
Tyrosine-protein kinase Blk IC50 = 29.0 nM 7.54 Inhibition of BLK (unknown origin) 28720503
Tyrosine-protein kinase Yes IC50 = 32.0 nM 7.5 Inhibition of YES1 (unknown origin) 28720503
Protein-tyrosine kinase 6 IC50 = 48.0 nM 7.32 Inhibition of PTK6 (unknown origin) 28720503
Tyrosine-protein kinase Srms IC50 = 50.0 nM 7.3 Inhibition of SRMS (unknown origin) 28720503
Receptor tyrosine-protein kinase erbB-4 IC50 = 59.0 nM 7.23 Inhibition of ERBB4 (unknown origin) 28720503
Tyrosine-protein kinase BTK IC50 = 65.0 nM 7.19 Inhibition of BTK in human PBMC assessed as reduction in anti-IgM-induced MIP1be... 28720503
Proto-oncogene tyrosine-protein kinase Src IC50 = 77.0 nM 7.11 Inhibition of SRC (unknown origin) 28720503
Tyrosine-protein kinase FRK IC50 = 85.0 nM 7.07 Inhibition of FRK (unknown origin) 28720503
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 100.0 nM 7.0 Inhibition of human ERG by [35S]-MK499 displacement or iKr channel assay 28720503
Tyrosine-protein kinase Fyn IC50 = 105.0 nM 6.98 Inhibition of FYN (unknown origin) 28720503
Tyrosine-protein kinase Lyn IC50 = 115.0 nM 6.94 Inhibition of LYNB (unknown origin) 28720503
Cytoplasmic tyrosine-protein kinase BMX IC50 = 127.0 nM 6.9 Inhibition of BMX (unknown origin) 28720503
Tyrosine-protein kinase Tec IC50 = 170.0 nM 6.77 Inhibition of TEC (unknown origin) 28720503
Tyrosine-protein kinase TXK IC50 = 231.0 nM 6.64 Inhibition of TXK (unknown origin) 28720503
Tyrosine-protein kinase CSK IC50 = 455.0 nM 6.34 Inhibition of CSK (unknown origin) 28720503

Literature References

PubMed DOI Target Context # Activities
28720503 10.1016/j.bmcl.2017.03.040 Unchecked 15
28720503 10.1016/j.bmcl.2017.03.040 Tyrosine-protein kinase BTK 2
28720503 10.1016/j.bmcl.2017.03.040 Tyrosine-protein kinase Fyn 1
28720503 10.1016/j.bmcl.2017.03.040 Tyrosine-protein kinase Yes 1
28720503 10.1016/j.bmcl.2017.03.040 Tyrosine-protein kinase TXK 1
28720503 10.1016/j.bmcl.2017.03.040 Tyrosine-protein kinase Tec 1
28720503 10.1016/j.bmcl.2017.03.040 Tyrosine-protein kinase Srms 1
28720503 10.1016/j.bmcl.2017.03.040 Proto-oncogene tyrosine-protein kinase Src 1
28720503 10.1016/j.bmcl.2017.03.040 Protein-tyrosine kinase 6 1
28720503 10.1016/j.bmcl.2017.03.040 Tyrosine-protein kinase Lyn 1
28720503 10.1016/j.bmcl.2017.03.040 Tyrosine-protein kinase Lck 1
28720503 10.1016/j.bmcl.2017.03.040 Tyrosine-protein kinase FRK 1
28720503 10.1016/j.bmcl.2017.03.040 Tyrosine-protein kinase Fgr 1
28720503 10.1016/j.bmcl.2017.03.040 Receptor tyrosine-protein kinase erbB-4 1
28720503 10.1016/j.bmcl.2017.03.040 Tyrosine-protein kinase CSK 1
28720503 10.1016/j.bmcl.2017.03.040 Voltage-gated inwardly rectifying potassium channel KCNH2 1
28720503 10.1016/j.bmcl.2017.03.040 Tyrosine-protein kinase Blk 1
28720503 10.1016/j.bmcl.2017.03.040 Cytoplasmic tyrosine-protein kinase BMX 1

Data from ChEMBL 36 via Core Engine