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Compound Detail

CHEMBL203535

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O=C(Nc1cc(-c2ccnc(Nc3ccccc3)c2)ccn1)C1CCOC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL203535
Phase Preclinical
Structure Type MOL
InChI Key YZIQMIAREGGHFQ-UHFFFAOYSA-N
7
Targets
13
Activities
1
Assay Types
5
PK Parameters
18
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
3.86
ALogP
5
HBA
2
HBD
76.1
PSA (Ų)
0.72
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 C21H20N4O2
MW 360.42
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.80

Activity Summary

IC50 13 meas. best 8.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 10
CHEMBL2637
 IC50 8.2 8.1667 6.3 3
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 6.75 6.7333 180.0 3
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 6.42 6.4133 384.0 3
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma
CHEMBL1908383
 IC50 6.17 6.17 670.0 1
Phosphatidylinositol 4-phosphate 5-kinase type-1 beta
CHEMBL4802064
 IC50 6.0 6.0 1000.0 1
Phosphatidylinositol 4-phosphate 5-kinase type-1 alpha
CHEMBL5969
 IC50 6.0 6.0 1000.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 4.64 4.64 23000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 12.0 mL.min-1.g-1 Rattus norvegicus
CL 30.0 mL.min-1.kg-1 Rattus norvegicus
F 16.0 % Rattus norvegicus
F 16.0 % Rattus norvegicus
T1/2 4.7 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 10 IC50 = 6.31 nM 8.2 Inhibition of JNK3 by high throughput screening 19303774
Mitogen-activated protein kinase 10 IC50 = 7.0 nM 8.15 Inhibition of JNK3 16337120
Mitogen-activated protein kinase 10 IC50 = 7.0 nM 8.15 Inhibition of JNK3 20146479
Mitogen-activated protein kinase 14 IC50 = 180.0 nM 6.75 Inhibition of p38alpha 16337120
Mitogen-activated protein kinase 14 IC50 = 180.0 nM 6.75 Inhibition of p38alpha 20146479
Mitogen-activated protein kinase 14 IC50 = 199.53 nM 6.7 Inhibition of p38alpha by high throughput screening 19303774
Mitogen-activated protein kinase 8 IC50 = 384.0 nM 6.42 Inhibition of JNK1 16337120
Mitogen-activated protein kinase 8 IC50 = 384.0 nM 6.42 Inhibition of JNK1 20146479
Mitogen-activated protein kinase 8 IC50 = 398.11 nM 6.4 Inhibition of JNK1 by high throughput screening 19303774
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma IC50 = 670.0 nM 6.17 Inhibition of PIP5Kgamma (unknown origin) 34922306
Phosphatidylinositol 4-phosphate 5-kinase type-1 alpha IC50 = 1000.0 nM 6.0 Inhibition of PIP5Kalpha (unknown origin) 34922306
Phosphatidylinositol 4-phosphate 5-kinase type-1 beta IC50 = 1000.0 nM 6.0 Inhibition of PIP5Kbeta (unknown origin) 34922306
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 23000.0 nM 4.64 Inhibition of PI3Kalpha (unknown origin) 34922306

Literature References

PubMed DOI Target Context # Activities
16337120 10.1016/j.bmcl.2005.11.039 Rattus norvegicus 3
34922306 10.1016/j.bmc.2021.116557 Unchecked 2
20146479 10.1021/jm9003279 Rattus norvegicus 1
34922306 10.1016/j.bmc.2021.116557 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
34922306 10.1016/j.bmc.2021.116557 Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma 1
34922306 10.1016/j.bmc.2021.116557 Phosphatidylinositol 4-phosphate 5-kinase type-1 beta 1
34922306 10.1016/j.bmc.2021.116557 Phosphatidylinositol 4-phosphate 5-kinase type-1 alpha 1
20146479 10.1021/jm9003279 Mitogen-activated protein kinase 14 1
20146479 10.1021/jm9003279 Mitogen-activated protein kinase 8 1
20146479 10.1021/jm9003279 Mitogen-activated protein kinase 10 1
16337120 10.1016/j.bmcl.2005.11.039 Mitogen-activated protein kinase 10 1
19303774 10.1016/j.bmcl.2009.02.098 Mitogen-activated protein kinase 14 1
19303774 10.1016/j.bmcl.2009.02.098 Mitogen-activated protein kinase 10 1
19303774 10.1016/j.bmcl.2009.02.098 Mitogen-activated protein kinase 8 1
16337120 10.1016/j.bmcl.2005.11.039 Liver microsomes 1
16337120 10.1016/j.bmcl.2005.11.039 Caco-2 1
16337120 10.1016/j.bmcl.2005.11.039 Mitogen-activated protein kinase 14 1
16337120 10.1016/j.bmcl.2005.11.039 Mitogen-activated protein kinase 8 1

Data from ChEMBL 36 via Core Engine