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Compound Detail

CHEMBL2325940

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COc1cc(Oc2ccccc2)ccc1-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2325940
Phase Preclinical
Structure Type MOL
InChI Key PILAMBNAJPBLFA-RWXRFDSASA-N
2
Targets
6
Activities
1
Assay Types
5
PK Parameters
20
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
4.41
ALogP
7
HBA
2
HBD
94.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24N4O3
MW 416.48
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.12

Activity Summary

IC50 6 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activated CDC42 kinase 1
CHEMBL4599
 IC50 7.46 7.152 35.0 5
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.79 4.79 16300.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 8484.0 ng.hr.mL-1 Mus musculus
CL 39.0 mL.min-1.kg-1 Mus musculus
Cmax 5900.0 nM Mus musculus
F 98.0 % Mus musculus
T1/2 3.8 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activated CDC42 kinase 1 IC50 = 35.0 nM 7.46 Inhibition of ACK1 (unknown origin) by cellular mechanistic assay 23317569
Activated CDC42 kinase 1 IC50 = 35.0 nM 7.46 Inhibition of ACK1 kinase (unknown origin) by cell-based assay 25699576
Activated CDC42 kinase 1 IC50 = 110.0 nM 6.96 Inhibition of ACK1 (unknown origin) by biochemical assay 23317569
Activated CDC42 kinase 1 IC50 = 110.0 nM 6.96 Inhibition of ACK1 kinase (unknown origin) 25699576
Activated CDC42 kinase 1 IC50 = 118.8 nM 6.92 AlphaScreen Assay: Compounds of the invention were tested for ACK1 inhibition ac... -
Cytochrome P450 2C19 IC50 = 16300.0 nM 4.79 Inhibition of CYP2C19 (unknown origin) 23317569

Literature References

PubMed DOI Target Context # Activities
23317569 10.1016/j.bmcl.2012.12.042 Mus musculus 6
23317569 10.1016/j.bmcl.2012.12.042 Activated CDC42 kinase 1 3
25699576 10.1021/jm501929n Activated CDC42 kinase 1 2
23317569 10.1016/j.bmcl.2012.12.042 ADMET 2
23317569 10.1016/j.bmcl.2012.12.042 Tyrosine-protein kinase Fgr 1
23317569 10.1016/j.bmcl.2012.12.042 Cytochrome P450 2C19 1
23317569 10.1016/j.bmcl.2012.12.042 Cytochrome P450 2D6 1
23317569 10.1016/j.bmcl.2012.12.042 Cytochrome P450 3A4 1
23317569 10.1016/j.bmcl.2012.12.042 No relevant target 1
23317569 10.1016/j.bmcl.2012.12.042 Voltage-gated inwardly rectifying potassium channel KCNH2 1
23317569 10.1016/j.bmcl.2012.12.042 Tyrosine-protein kinase Blk 1
23317569 10.1016/j.bmcl.2012.12.042 Tyrosine-protein kinase Yes 1
23317569 10.1016/j.bmcl.2012.12.042 Tyrosine-protein kinase FRK 1
23317569 10.1016/j.bmcl.2012.12.042 Tyrosine-protein kinase Fyn 1
23317569 10.1016/j.bmcl.2012.12.042 Tyrosine-protein kinase HCK 1
23317569 10.1016/j.bmcl.2012.12.042 Tyrosine-protein kinase Lck 1
23317569 10.1016/j.bmcl.2012.12.042 Tyrosine-protein kinase Lyn 1
23317569 10.1016/j.bmcl.2012.12.042 Proto-oncogene tyrosine-protein kinase Src 1
23317569 10.1016/j.bmcl.2012.12.042 Tyrosine-protein kinase Srms 1
23317569 10.1016/j.bmcl.2012.12.042 Tyrosine-protein kinase Tec 1

Data from ChEMBL 36 via Core Engine