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Compound Detail

CHEMBL3815054

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CN(C)CCCn1cc(-c2ccc3c(c2)-c2[nH]c4cc(-c5cn[nH]c5)ccc4c2C3=O)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3815054
Phase Preclinical
Structure Type MOL
InChI Key JRJKATLTRNXYCE-UHFFFAOYSA-N
5
Targets
11
Activities
1
Assay Types
1
PK Parameters
14
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
4.58
ALogP
5
HBA
2
HBD
82.6
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C26H24N6O
MW 436.52
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -0.88

Activity Summary

IC50 11 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 8.7 8.2433 2.0 6
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.16 7.16 70.0 2
Phosphorylase b kinase gamma catalytic chain, skeletal muscle/heart isoform
CHEMBL4004
 IC50 7.11 7.11 78.0 1
Dual specificity protein kinase CLK4
CHEMBL4203
 IC50 6.85 6.85 142.0 1
Rho-associated protein kinase 2
CHEMBL2973
 IC50 6.03 6.03 936.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.25 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-type tyrosine-protein kinase FLT3 IC50 = 2.0 nM 8.7 Inhibition of FLT3 ITD mutant in human MOLM13 cells assessed as reduction in cel... 27190596
Receptor-type tyrosine-protein kinase FLT3 IC50 = 4.0 nM 8.4 Inhibition of FLT3 D835Y mutant (unknown origin) transduced in mouse Ba/F3 cells... 27190596
Receptor-type tyrosine-protein kinase FLT3 IC50 = 4.0 nM 8.4 Competitive inhibition of FLT3 D835Y mutant (unknown origin) in presence of ATP 27190596
Receptor-type tyrosine-protein kinase FLT3 IC50 = 10.0 nM 8.0 Inhibition of FLT3 ITD mutant (unknown origin) transduced in mouse Ba/F3 cells a... 27190596
Receptor-type tyrosine-protein kinase FLT3 IC50 = 10.0 nM 8.0 Competitive inhibition of FLT3 ITD mutant (unknown origin) in presence of ATP 27190596
Receptor-type tyrosine-protein kinase FLT3 IC50 = 11.0 nM 7.96 Inhibition of FLT3 ITD mutant in human MOLM14 cells assessed as reduction in cel... 27190596
NON-PROTEIN TARGET IC50 = 70.0 nM 7.16 Antiproliferative activity against human patient-derived FLT3 D835Y mutant expre... 27190596
NON-PROTEIN TARGET IC50 = 70.0 nM 7.16 Antiproliferative activity against human patient-derived FLT3 ITD mutant express... 27190596
Phosphorylase b kinase gamma catalytic chain, skeletal muscle/heart isoform IC50 = 78.0 nM 7.11 Inhibition of PHKGI (unknown origin) by kinomescan analysis 27190596
Dual specificity protein kinase CLK4 IC50 = 142.0 nM 6.85 Inhibition of CLK4 (unknown origin) by kinomescan analysis 27190596
Rho-associated protein kinase 2 IC50 = 936.0 nM 6.03 Inhibition of ROCK2 (unknown origin) by kinomescan analysis 27190596

Literature References

PubMed DOI Target Context # Activities
27190596 10.1021/acsmedchemlett.5b00498 Receptor-type tyrosine-protein kinase FLT3 20
27190596 10.1021/acsmedchemlett.5b00498 NON-PROTEIN TARGET 11
27190596 10.1021/acsmedchemlett.5b00498 Molecular identity unknown 2
27190596 10.1021/acsmedchemlett.5b00498 BaF3 2
27190596 10.1021/acsmedchemlett.5b00498 Serum 1
27190596 10.1021/acsmedchemlett.5b00498 HEL 1
27190596 10.1021/acsmedchemlett.5b00498 K562 1
27190596 10.1021/acsmedchemlett.5b00498 K052 1
27190596 10.1021/acsmedchemlett.5b00498 Phosphorylase b kinase gamma catalytic chain, skeletal muscle/heart isoform 1
27190596 10.1021/acsmedchemlett.5b00498 Dual specificity protein kinase CLK4 1
27190596 10.1021/acsmedchemlett.5b00498 Rho-associated protein kinase 2 1
27190596 10.1021/acsmedchemlett.5b00498 Dual specificity protein kinase CLK1 1
27190596 10.1021/acsmedchemlett.5b00498 ADMET 1
27190596 10.1021/acsmedchemlett.5b00498 Plasma 1

Data from ChEMBL 36 via Core Engine