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Compound Detail

CHEMBL4094125

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CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)COC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4094125
Phase Preclinical
Structure Type MOL
InChI Key AHBFBRPGNOVEBK-LJQANCHMSA-N
12
Targets
16
Activities
1
Assay Types
5
PK Parameters
15
Publications
0
Known Names

Molecular Properties

579.6
MW (Da)
4.39
ALogP
8
HBA
2
HBD
127.7
PSA (Ų)
0.36
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 C29H28F3N7O3
MW 579.58
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -1.08

Activity Summary

IC50 16 meas. best 9.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.57 8.442 0.3 5
Cytoplasmic tyrosine-protein kinase BMX
CHEMBL3834
 IC50 7.55 7.55 28.0 1
Tyrosine-protein kinase Srms
CHEMBL5703
 IC50 7.5 7.5 32.0 1
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 7.44 7.44 36.0 1
Tyrosine-protein kinase TXK
CHEMBL4367
 IC50 7.31 7.31 49.0 1
Protein-tyrosine kinase 6
CHEMBL4601
 IC50 7.18 7.18 66.0 1
Tyrosine-protein kinase Blk
CHEMBL2250
 IC50 7.08 7.08 84.0 1
Receptor tyrosine-protein kinase erbB-4
CHEMBL3009
 IC50 6.93 6.93 118.0 1
Tyrosine-protein kinase Tec
CHEMBL4246
 IC50 6.78 6.78 167.0 1
Tyrosine-protein kinase FRK
CHEMBL4223
 IC50 6.44 6.44 361.0 1
Tyrosine-protein kinase Lyn
CHEMBL3905
 IC50 6.4 6.4 399.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.46 5.46 3500.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 6.3 mL.min-1.kg-1 Rattus norvegicus
Cmax 4800.0 nM Rattus norvegicus
F 84.0 % Rattus norvegicus
T1/2 1.2 hr Rattus norvegicus
Tmax 2.2 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 0.27 nM 9.57 Reversible inhibition of recombinant full length BTK (unknown origin) baculoviru... 26985298
Tyrosine-protein kinase BTK IC50 = 0.3 nM 9.52 Inhibition of recombinant full-length His6-tagged BTK (unknown origin) expressed... 28720503
Tyrosine-protein kinase BTK IC50 = 8.0 nM 8.1 Inhibition of BTK in human PBMC assessed as reduction in anti-IgM-induced MIP1be... 28720503
Tyrosine-protein kinase BTK IC50 = 8.0 nM 8.1 Inhibition of BTK in human PBMC assessed as reduction in cell surface CD69 expre... 26985298
Cytoplasmic tyrosine-protein kinase BMX IC50 = 28.0 nM 7.55 Inhibition of human BMX 26985298
Tyrosine-protein kinase Srms IC50 = 32.0 nM 7.5 Inhibition of human SRMS 26985298
Tyrosine-protein kinase Lck IC50 = 36.0 nM 7.44 Inhibition of human LCK 26985298
Tyrosine-protein kinase TXK IC50 = 49.0 nM 7.31 Inhibition of human TXK 26985298
Protein-tyrosine kinase 6 IC50 = 66.0 nM 7.18 Inhibition of human PTK6 26985298
Tyrosine-protein kinase Blk IC50 = 84.0 nM 7.08 Inhibition of human BLK 26985298
Receptor tyrosine-protein kinase erbB-4 IC50 = 118.0 nM 6.93 Inhibition of human ERBB4 26985298
Tyrosine-protein kinase BTK IC50 = 120.0 nM 6.92 Inhibition of BTK in human whole blood assessed as reduction in cell surface CD6... 26985298
Tyrosine-protein kinase Tec IC50 = 167.0 nM 6.78 Inhibition of human TEC 26985298
Tyrosine-protein kinase FRK IC50 = 361.0 nM 6.44 Inhibition of human FRK 26985298
Tyrosine-protein kinase Lyn IC50 = 399.0 nM 6.4 Inhibition of human LYNB 26985298
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 3500.0 nM 5.46 Inhibition of human ERG by [35S]-MK499 displacement or iKr channel assay 28720503

Literature References

PubMed DOI Target Context # Activities
26985298 10.1021/acsmedchemlett.5b00463 Unchecked 10
26985298 10.1021/acsmedchemlett.5b00463 ADMET 7
26985298 10.1021/acsmedchemlett.5b00463 Tyrosine-protein kinase BTK 3
28720503 10.1016/j.bmcl.2017.03.040 Tyrosine-protein kinase BTK 2
28720503 10.1016/j.bmcl.2017.03.040 Voltage-gated inwardly rectifying potassium channel KCNH2 1
26985298 10.1021/acsmedchemlett.5b00463 Tyrosine-protein kinase Blk 1
26985298 10.1021/acsmedchemlett.5b00463 Cytoplasmic tyrosine-protein kinase BMX 1
26985298 10.1021/acsmedchemlett.5b00463 Receptor tyrosine-protein kinase erbB-4 1
26985298 10.1021/acsmedchemlett.5b00463 Tyrosine-protein kinase FRK 1
26985298 10.1021/acsmedchemlett.5b00463 Tyrosine-protein kinase Lck 1
26985298 10.1021/acsmedchemlett.5b00463 Tyrosine-protein kinase Lyn 1
26985298 10.1021/acsmedchemlett.5b00463 Protein-tyrosine kinase 6 1
26985298 10.1021/acsmedchemlett.5b00463 Tyrosine-protein kinase Srms 1
26985298 10.1021/acsmedchemlett.5b00463 Tyrosine-protein kinase Tec 1
26985298 10.1021/acsmedchemlett.5b00463 Tyrosine-protein kinase TXK 1

Data from ChEMBL 36 via Core Engine