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Compound Detail

CHEMBL2003420

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O=C(NCCCCCCNC(=O)NCc1cccnc1)NCc1cccnc1

Basic Information

ChEMBL ID CHEMBL2003420
Phase Preclinical
Structure Type MOL
InChI Key MHRZYVYAAMLZJC-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

384.5
MW (Da)
2.34
ALogP
4
HBA
4
HBD
108.0
PSA (Ų)
0.45
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H28N6O2
MW 384.48
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.92

Activity Summary

Ki 8 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP/microtubule affinity-regulating kinase 3
CHEMBL5600
Ki 7.1 7.1 79.4 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
Ki 6.5 6.5 316.2 1
Tyrosine-protein kinase SYK
CHEMBL2599
Ki 6.3 6.3 501.2 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
Ki 6.0 6.0 1000.0 1
Dual specificity protein kinase CLK4
CHEMBL4203
Ki 5.8 5.8 1584.9 1
Tyrosine-protein kinase Fes/Fps
CHEMBL5455
Ki 5.7 5.7 1995.3 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
Ki 5.4 5.4 3981.1 1
Dual specificity protein kinase CLK2
CHEMBL4225
Ki 5.1 5.1 7943.3 1

Activity Data Samples

Top measurements by pChEMBL value

Data from ChEMBL 36 via Core Engine