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Compound Detail

CHEMBL497615

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Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ncnc4ccc(N)cc34)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL497615
Phase Preclinical
Structure Type MOL
InChI Key MWDKKNFEOXEAEC-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

506.6
MW (Da)
6.39
ALogP
7
HBA
4
HBD
122.8
PSA (Ų)
0.20
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H30N8O
MW 506.61
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -1.84

Activity Summary

IC50 6 meas. best 6.82
Kd 2 meas. best 7.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 Kd 7.13 7.13 74.0 1
Mitogen-activated protein kinase 9
CHEMBL4179
 IC50 6.82 6.37 150.0 2
Proto-oncogene tyrosine-protein kinase Src
CHEMBL3655
 IC50 6.63 5.53 235.0 2
Proto-oncogene tyrosine-protein kinase Src
CHEMBL3655
 Kd 6.62 6.62 239.0 1
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 6.5 6.44 320.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.005361 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 Kd = 74.0 nM 7.13 Activity of human N-terminal His-tagged p38alpha expressed in Escherichia coli B... 19462975
Mitogen-activated protein kinase 9 IC50 = 150.0 nM 6.82 Inhibition of JNK2 active form by HTRF assay 19928858
Proto-oncogene tyrosine-protein kinase Src IC50 = 235.0 nM 6.63 Inhibition of wild type chicken N-terminal His-tagged cSrc expressed in Escheric... 19462975
Proto-oncogene tyrosine-protein kinase Src Kd = 239.0 nM 6.62 Activity of wild type chicken c N-terminal His-tagged Src expressed in Escherich... 19462975
Mitogen-activated protein kinase 14 IC50 = 320.0 nM 6.5 Inhibition of p38alpha active form expressed in Escherichia coli BL21(DE3) cells... 19928858
Mitogen-activated protein kinase 14 IC50 = 420.0 nM 6.38 Displacement of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl)... 19928858
Mitogen-activated protein kinase 9 IC50 = 1200.0 nM 5.92 Displacement of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl)... 19928858
Proto-oncogene tyrosine-protein kinase Src IC50 = 36800.0 nM 4.43 Inhibition of chicken N-terminal His-tagged cSrc T338M mutant expressed in Esche... 19462975

Literature References

PubMed DOI Target Context # Activities
19462975 10.1021/jm9002928 Proto-oncogene tyrosine-protein kinase Src 5
19462975 10.1021/jm9002928 Mitogen-activated protein kinase 14 2
19928858 10.1021/jm901297e Mitogen-activated protein kinase 14 2
19928858 10.1021/jm901297e Mitogen-activated protein kinase 9 2
19462975 10.1021/jm9002928 Serine/threonine-protein kinase B-raf 2
19462975 10.1021/jm9002928 MAP kinase-interacting serine/threonine-protein kinase 1 1
19462975 10.1021/jm9002928 Tyrosine-protein kinase Lck 1
19462975 10.1021/jm9002928 RAF proto-oncogene serine/threonine-protein kinase 1
19462975 10.1021/jm9002928 Cyclin-dependent kinase 8 1
19462975 10.1021/jm9002928 Rho-associated protein kinase 1 1
19462975 10.1021/jm9002928 Tyrosine-protein kinase CSK 1
19462975 10.1021/jm9002928 Tyrosine-protein kinase ZAP-70 1
19462975 10.1021/jm9002928 5'-AMP-activated protein kinase catalytic subunit alpha-1 1
19462975 10.1021/jm9002928 Glycogen synthase kinase-3 beta 1
19462975 10.1021/jm9002928 Aurora kinase A 1
19462975 10.1021/jm9002928 RAC-alpha serine/threonine-protein kinase 1
19462975 10.1021/jm9002928 Aurora kinase B 1
19462975 10.1021/jm9002928 Mitogen-activated protein kinase 3 1
19462975 10.1021/jm9002928 Mitogen-activated protein kinase 1 1
19462975 10.1021/jm9002928 Tyrosine-protein kinase Blk 1

Data from ChEMBL 36 via Core Engine