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Compound Detail

CHEMBL4076024

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COCC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4076024
Phase Preclinical
Structure Type MOL
InChI Key OPHSZSZDICRBPP-MRXNPFEDSA-N
17
Targets
18
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

571.5
MW (Da)
4.14
ALogP
8
HBA
2
HBD
127.7
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25F4N7O3
MW 571.54
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.49

Activity Summary

IC50 18 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.7 8.795 0.2 2
Tyrosine-protein kinase Blk
CHEMBL2250
 IC50 8.05 8.05 9.0 1
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 7.96 7.96 11.0 1
Tyrosine-protein kinase Srms
CHEMBL5703
 IC50 7.72 7.72 19.0 1
Cytoplasmic tyrosine-protein kinase BMX
CHEMBL3834
 IC50 7.7 7.7 20.0 1
Tyrosine-protein kinase Fgr
CHEMBL4454
 IC50 7.55 7.55 28.0 1
Tyrosine-protein kinase Yes
CHEMBL2073
 IC50 7.43 7.43 37.0 1
Tyrosine-protein kinase TXK
CHEMBL4367
 IC50 7.35 7.35 45.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 7.26 7.26 55.0 1
Protein-tyrosine kinase 6
CHEMBL4601
 IC50 7.22 7.22 60.0 1
Tyrosine-protein kinase Tec
CHEMBL4246
 IC50 7.2 7.2 63.0 1
Receptor tyrosine-protein kinase erbB-4
CHEMBL3009
 IC50 7.15 7.15 71.0 1
Tyrosine-protein kinase Lyn
CHEMBL3905
 IC50 7.13 7.13 74.0 1
Tyrosine-protein kinase FRK
CHEMBL4223
 IC50 6.82 6.82 151.0 1
Tyrosine-protein kinase Fyn
CHEMBL1841
 IC50 6.73 6.73 188.0 1
Tyrosine-protein kinase CSK
CHEMBL2634
 IC50 6.58 6.58 261.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.35 5.35 4500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 0.2 nM 9.7 Inhibition of recombinant full-length His6-tagged BTK (unknown origin) expressed... 28720503
Tyrosine-protein kinase Blk IC50 = 9.0 nM 8.05 Inhibition of BLK (unknown origin) 28720503
Tyrosine-protein kinase Lck IC50 = 11.0 nM 7.96 Inhibition of LCK (unknown origin) 28720503
Tyrosine-protein kinase BTK IC50 = 13.0 nM 7.89 Inhibition of BTK in human PBMC assessed as reduction in anti-IgM-induced MIP1be... 28720503
Tyrosine-protein kinase Srms IC50 = 19.0 nM 7.72 Inhibition of SRMS (unknown origin) 28720503
Cytoplasmic tyrosine-protein kinase BMX IC50 = 20.0 nM 7.7 Inhibition of BMX (unknown origin) 28720503
Tyrosine-protein kinase Fgr IC50 = 28.0 nM 7.55 Inhibition of FGR (unknown origin) 28720503
Tyrosine-protein kinase Yes IC50 = 37.0 nM 7.43 Inhibition of YES1 (unknown origin) 28720503
Tyrosine-protein kinase TXK IC50 = 45.0 nM 7.35 Inhibition of TXK (unknown origin) 28720503
Proto-oncogene tyrosine-protein kinase Src IC50 = 55.0 nM 7.26 Inhibition of SRC (unknown origin) 28720503
Protein-tyrosine kinase 6 IC50 = 60.0 nM 7.22 Inhibition of PTK6 (unknown origin) 28720503
Tyrosine-protein kinase Tec IC50 = 63.0 nM 7.2 Inhibition of TEC (unknown origin) 28720503
Receptor tyrosine-protein kinase erbB-4 IC50 = 71.0 nM 7.15 Inhibition of ERBB4 (unknown origin) 28720503
Tyrosine-protein kinase Lyn IC50 = 74.0 nM 7.13 Inhibition of LYNB (unknown origin) 28720503
Tyrosine-protein kinase FRK IC50 = 151.0 nM 6.82 Inhibition of FRK (unknown origin) 28720503
Tyrosine-protein kinase Fyn IC50 = 188.0 nM 6.73 Inhibition of FYN (unknown origin) 28720503
Tyrosine-protein kinase CSK IC50 = 261.0 nM 6.58 Inhibition of CSK (unknown origin) 28720503
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 4500.0 nM 5.35 Inhibition of human ERG by [35S]-MK499 displacement or iKr channel assay 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