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Compound Detail

CHEMBL1672987

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COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1672987
Phase Preclinical
Structure Type MOL
InChI Key LGLHCXISMKHLIK-UHFFFAOYSA-N
4
Targets
12
Activities
2
Assay Types
6
PK Parameters
20
Publications
0
Known Names

Molecular Properties

445.5
MW (Da)
3.31
ALogP
8
HBA
2
HBD
85.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27N7O2
MW 445.53
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.18

Activity Summary

IC50 8 meas. best 7.42
Kd 4 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activated CDC42 kinase 1
CHEMBL4599
 Kd 8.7 8.26 2.0 2
Unchecked
CHEMBL612545
 IC50 7.42 7.03 38.0 3
Activated CDC42 kinase 1
CHEMBL4599
 IC50 7.36 7.36 44.0 1
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 7.16 7.1 70.0 2
Mitogen-activated protein kinase 7
CHEMBL5332
 Kd 6.17 6.17 670.0 1
Unchecked
CHEMBL612545
 Kd 6.17 6.17 670.0 1
Mitogen-activated protein kinase 7
CHEMBL5332
 IC50 5.92 5.88 1200.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 56.0 ng.hr.mL-1 Mus musculus
CL 150.0 mL.min-1.kg-1 Mus musculus
F 5.0 % Mus musculus
T1/2 0.4667 hr Mus musculus
T1/2 5.783 hr Mus musculus
T1/2 0.7 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activated CDC42 kinase 1 Kd = 2.0 nM 8.7 Inhibition of ACK1 kinase (unknown origin) 25699576
Activated CDC42 kinase 1 Kd = 15.0 nM 7.82 Binding affinity to ACK1 (unknown origin) 34735773
Unchecked IC50 = 38.0 nM 7.42 Inhibition of ACK1 D163E mutant in mouse BaF3 cells 34735773
Activated CDC42 kinase 1 IC50 = 44.0 nM 7.36 Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 catalytic ... 31928839
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 70.0 nM 7.16 Inhibition of recombinant human GST-tagged LRRK2 catalytic domain (970 to 2527 r... 32530623
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 91.0 nM 7.04 Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate i... 24239623
Unchecked IC50 = 113.0 nM 6.95 Inhibition of ACK1 R806Q mutant in mouse BaF3 cells 34735773
Unchecked IC50 = 190.0 nM 6.72 Inhibition of TNK2 D163E mutant in human BaF3 cells assessed as reduction in cel... 31928839
Mitogen-activated protein kinase 7 Kd = 670.0 nM 6.17 In vitro Erk5 : In vitro Erk5 binding assay: Ambit Kd values in nanomolar. Kd va... -
Unchecked Kd = 670.0 nM 6.17 In vitro Erk5 : In vitro Erk5 binding assay: Ambit Kd values in nanomolar. Kd va... -
Mitogen-activated protein kinase 7 IC50 = 1200.0 nM 5.92 Inhibition of ERK5 in human HeLa cells assessed as reduction in EGF-induced ERK5... 32530623
Mitogen-activated protein kinase 7 IC50 = 1450.0 nM 5.84 Inhibition of N-terminal 6His-tagged human ERK5 expressed in baculovirus infecte... 24239623

Literature References

PubMed DOI Target Context # Activities
31928839 10.1016/j.bmcl.2020.126948 ADMET 9
34735773 10.1021/acs.jmedchem.1c01030 Unchecked 2
24239623 10.1016/j.ejmech.2013.10.052 Mitogen-activated protein kinase 7 2
21412406 10.1021/ml100304b Mitogen-activated protein kinase 7 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
21412406 10.1021/ml100304b Non-receptor tyrosine-protein kinase TNK1 1
32530623 10.1021/acs.jmedchem.0c00596 Serine/threonine-protein kinase DCLK1 1
31928839 10.1016/j.bmcl.2020.126948 Unchecked 1
31928839 10.1016/j.bmcl.2020.126948 Activated CDC42 kinase 1 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
25699576 10.1021/jm501929n Activated CDC42 kinase 1 1
21412406 10.1021/ml100304b Activated CDC42 kinase 1 1
21412406 10.1021/ml100304b Tyrosine-protein kinase ABL1 1
21412406 10.1021/ml100304b Myosin light chain kinase family member 4 1
21412406 10.1021/ml100304b Mast/stem cell growth factor receptor Kit 1
21412406 10.1021/ml100304b Cyclin-G-associated kinase 1
21412406 10.1021/ml100304b Tyrosine-protein kinase FRK 1
21412406 10.1021/ml100304b Serine/threonine-protein kinase DCLK2 1
21412406 10.1021/ml100304b Serine/threonine-protein kinase DCLK1 1
21412406 10.1021/ml100304b Macrophage colony-stimulating factor 1 receptor 1

Data from ChEMBL 36 via Core Engine