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Compound Detail

CHEMBL4062498

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COCC(=O)N1CCO[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 CHEMBL4062498
Phase Preclinical
Structure Type MOL
InChI Key LAUHLGUSVSJYCI-GOSISDBHSA-N
17
Targets
18
Activities
1
Assay Types
5
PK Parameters
20
Publications
0
Known Names

Molecular Properties

573.5
MW (Da)
3.33
ALogP
9
HBA
2
HBD
137.0
PSA (Ų)
0.34
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 C26H23F4N7O4
MW 573.51
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.52

Activity Summary

IC50 18 meas. best 9.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.43 8.64 0.4 2
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 7.55 7.55 28.0 1
Tyrosine-protein kinase Fgr
CHEMBL4454
 IC50 7.16 7.16 69.0 1
Tyrosine-protein kinase Yes
CHEMBL2073
 IC50 7.14 7.14 73.0 1
Tyrosine-protein kinase Srms
CHEMBL5703
 IC50 7.12 7.12 76.0 1
Protein-tyrosine kinase 6
CHEMBL4601
 IC50 7.11 7.11 77.0 1
Tyrosine-protein kinase Blk
CHEMBL2250
 IC50 7.11 7.11 78.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 6.91 6.91 123.0 1
Receptor tyrosine-protein kinase erbB-4
CHEMBL3009
 IC50 6.77 6.77 169.0 1
Tyrosine-protein kinase FRK
CHEMBL4223
 IC50 6.67 6.67 214.0 1
Tyrosine-protein kinase Tec
CHEMBL4246
 IC50 6.63 6.63 232.0 1
Tyrosine-protein kinase TXK
CHEMBL4367
 IC50 6.59 6.59 256.0 1
Tyrosine-protein kinase Lyn
CHEMBL3905
 IC50 6.57 6.57 268.0 1
Cytoplasmic tyrosine-protein kinase BMX
CHEMBL3834
 IC50 6.48 6.48 331.0 1
Tyrosine-protein kinase Fyn
CHEMBL1841
 IC50 6.24 6.24 571.0 1
Tyrosine-protein kinase CSK
CHEMBL2634
 IC50 6.2 6.2 626.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.62 4.62 24000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 8.2 mL.min-1.kg-1 Rattus norvegicus
CL 13.8 mL.min-1.kg-1 Canis lupus familiaris
F 42.0 % Rattus norvegicus
T1/2 0.8 hr Rattus norvegicus
T1/2 2.5 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 0.37 nM 9.43 Inhibition of recombinant full-length His6-tagged BTK (unknown origin) expressed... 28720503
Tyrosine-protein kinase BTK IC50 = 14.0 nM 7.85 Inhibition of BTK in human PBMC assessed as reduction in anti-IgM-induced MIP1be... 28720503
Tyrosine-protein kinase Lck IC50 = 28.0 nM 7.55 Inhibition of LCK (unknown origin) 28720503
Tyrosine-protein kinase Fgr IC50 = 69.0 nM 7.16 Inhibition of FGR (unknown origin) 28720503
Tyrosine-protein kinase Yes IC50 = 73.0 nM 7.14 Inhibition of YES1 (unknown origin) 28720503
Tyrosine-protein kinase Srms IC50 = 76.0 nM 7.12 Inhibition of SRMS (unknown origin) 28720503
Tyrosine-protein kinase Blk IC50 = 78.0 nM 7.11 Inhibition of BLK (unknown origin) 28720503
Protein-tyrosine kinase 6 IC50 = 77.0 nM 7.11 Inhibition of PTK6 (unknown origin) 28720503
Proto-oncogene tyrosine-protein kinase Src IC50 = 123.0 nM 6.91 Inhibition of SRC (unknown origin) 28720503
Receptor tyrosine-protein kinase erbB-4 IC50 = 169.0 nM 6.77 Inhibition of ERBB4 (unknown origin) 28720503
Tyrosine-protein kinase FRK IC50 = 214.0 nM 6.67 Inhibition of FRK (unknown origin) 28720503
Tyrosine-protein kinase Tec IC50 = 232.0 nM 6.63 Inhibition of TEC (unknown origin) 28720503
Tyrosine-protein kinase TXK IC50 = 256.0 nM 6.59 Inhibition of TXK (unknown origin) 28720503
Tyrosine-protein kinase Lyn IC50 = 268.0 nM 6.57 Inhibition of LYNB (unknown origin) 28720503
Cytoplasmic tyrosine-protein kinase BMX IC50 = 331.0 nM 6.48 Inhibition of BMX (unknown origin) 28720503
Tyrosine-protein kinase Fyn IC50 = 571.0 nM 6.24 Inhibition of FYN (unknown origin) 28720503
Tyrosine-protein kinase CSK IC50 = 626.0 nM 6.2 Inhibition of CSK (unknown origin) 28720503
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 24000.0 nM 4.62 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 Rattus norvegicus 3
28720503 10.1016/j.bmcl.2017.03.040 Canis familiaris 2
28720503 10.1016/j.bmcl.2017.03.040 Tyrosine-protein kinase BTK 2
28720503 10.1016/j.bmcl.2017.03.040 Tyrosine-protein kinase Lck 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 Fyn 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