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Compound Detail

CHEMBL4075954

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CC(C)C(=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 CHEMBL4075954
Phase Preclinical
Structure Type MOL
InChI Key WDTHDWKPTWWHLS-LJQANCHMSA-N
17
Targets
18
Activities
1
Assay Types
6
PK Parameters
20
Publications
0
Known Names

Molecular Properties

571.5
MW (Da)
4.34
ALogP
8
HBA
2
HBD
127.7
PSA (Ų)
0.34
QED
1
Ro5 Violations
5
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 -1.43

Activity Summary

IC50 18 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.4 8.49 0.4 2
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 7.0 7.0 100.0 1
Tyrosine-protein kinase Srms
CHEMBL5703
 IC50 6.99 6.99 103.0 1
Protein-tyrosine kinase 6
CHEMBL4601
 IC50 6.76 6.76 173.0 1
Tyrosine-protein kinase Yes
CHEMBL2073
 IC50 6.58 6.58 266.0 1
Tyrosine-protein kinase Fgr
CHEMBL4454
 IC50 6.57 6.57 268.0 1
Tyrosine-protein kinase Blk
CHEMBL2250
 IC50 6.55 6.55 280.0 1
Tyrosine-protein kinase Tec
CHEMBL4246
 IC50 6.37 6.37 428.0 1
Tyrosine-protein kinase TXK
CHEMBL4367
 IC50 6.33 6.33 464.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 6.29 6.29 512.0 1
Receptor tyrosine-protein kinase erbB-4
CHEMBL3009
 IC50 6.29 6.29 514.0 1
Cytoplasmic tyrosine-protein kinase BMX
CHEMBL3834
 IC50 6.15 6.15 703.0 1
Tyrosine-protein kinase FRK
CHEMBL4223
 IC50 6.15 6.15 706.0 1
Tyrosine-protein kinase Lyn
CHEMBL3905
 IC50 5.98 5.98 1045.0 1
Tyrosine-protein kinase Fyn
CHEMBL1841
 IC50 5.72 5.72 1904.0 1
Tyrosine-protein kinase CSK
CHEMBL2634
 IC50 5.67 5.67 2145.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.82 4.82 15000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 1.4 mL.min-1.kg-1 Rattus norvegicus
CL 4.8 mL.min-1.kg-1 Canis lupus familiaris
F 87.0 % Rattus norvegicus
F 89.0 % Canis lupus familiaris
T1/2 2.3 hr Rattus norvegicus
T1/2 3.9 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 = 0.4 nM 9.4 Inhibition of recombinant full-length His6-tagged BTK (unknown origin) expressed... 28720503
Tyrosine-protein kinase BTK IC50 = 26.0 nM 7.58 Inhibition of BTK in human PBMC assessed as reduction in anti-IgM-induced MIP1be... 28720503
Tyrosine-protein kinase Lck IC50 = 100.0 nM 7.0 Inhibition of LCK (unknown origin) 28720503
Tyrosine-protein kinase Srms IC50 = 103.0 nM 6.99 Inhibition of SRMS (unknown origin) 28720503
Protein-tyrosine kinase 6 IC50 = 173.0 nM 6.76 Inhibition of PTK6 (unknown origin) 28720503
Tyrosine-protein kinase Yes IC50 = 266.0 nM 6.58 Inhibition of YES1 (unknown origin) 28720503
Tyrosine-protein kinase Fgr IC50 = 268.0 nM 6.57 Inhibition of FGR (unknown origin) 28720503
Tyrosine-protein kinase Blk IC50 = 280.0 nM 6.55 Inhibition of BLK (unknown origin) 28720503
Tyrosine-protein kinase Tec IC50 = 428.0 nM 6.37 Inhibition of TEC (unknown origin) 28720503
Tyrosine-protein kinase TXK IC50 = 464.0 nM 6.33 Inhibition of TXK (unknown origin) 28720503
Receptor tyrosine-protein kinase erbB-4 IC50 = 514.0 nM 6.29 Inhibition of ERBB4 (unknown origin) 28720503
Proto-oncogene tyrosine-protein kinase Src IC50 = 512.0 nM 6.29 Inhibition of SRC (unknown origin) 28720503
Cytoplasmic tyrosine-protein kinase BMX IC50 = 703.0 nM 6.15 Inhibition of BMX (unknown origin) 28720503
Tyrosine-protein kinase FRK IC50 = 706.0 nM 6.15 Inhibition of FRK (unknown origin) 28720503
Tyrosine-protein kinase Lyn IC50 = 1045.0 nM 5.98 Inhibition of LYNB (unknown origin) 28720503
Tyrosine-protein kinase Fyn IC50 = 1904.0 nM 5.72 Inhibition of FYN (unknown origin) 28720503
Tyrosine-protein kinase CSK IC50 = 2145.0 nM 5.67 Inhibition of CSK (unknown origin) 28720503
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 15000.0 nM 4.82 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 Canis familiaris 3
28720503 10.1016/j.bmcl.2017.03.040 Rattus norvegicus 3
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