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Compound Detail

CHEMBL4757546

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Cc1cc(Nc2cc(N3CCN(CCCN(C)C)CC3)ncn2)c(=O)n2c1C(=O)NC21CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4757546
Phase Preclinical
Structure Type MOL
InChI Key MPUZHXLKCBEGNC-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

494.6
MW (Da)
2.12
ALogP
9
HBA
2
HBD
98.6
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H38N8O2
MW 494.64
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -1.22

Activity Summary

IC50 5 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
 IC50 8.21 8.21 6.1 1
MAP kinase-interacting serine/threonine-protein kinase 1
CHEMBL4718
 IC50 8.15 8.15 7.0 1
TMD8
CHEMBL4296503
 IC50 6.04 6.04 910.0 1
MV4-11
CHEMBL613835
 IC50 5.0 5.0 10030.0 1
K562
CHEMBL385
 IC50 4.93 4.93 11740.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MAP kinase-interacting serine/threonine-protein kinase 2 IC50 = 6.1 nM 8.21 Inhibition of recombinant human N-terminal GST-tagged MNK2 (1 to 465 residues) e... 30824167
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 7.0 nM 8.15 Inhibition of recombinant human N-terminal DYKDDDDK-tagged MNK1(1 to 424 residue... 30824167
TMD8 IC50 = 910.0 nM 6.04 Antiproliferative activity against human TMD8 cells assessed as reduction in cel... 30824167
MV4-11 IC50 = 10030.0 nM 5.0 Antiproliferative activity against human MV4-11 cells assessed as reduction in c... 30824167
K562 IC50 = 11740.0 nM 4.93 Antiproliferative activity against human K562 cells assessed as reduction in cel... 30824167

Literature References

PubMed DOI Target Context # Activities
30824167 10.1016/j.bmc.2019.02.007 Unchecked 4
30824167 10.1016/j.bmc.2019.02.007 MAP kinase-interacting serine/threonine-protein kinase 1 4
30824167 10.1016/j.bmc.2019.02.007 MAP kinase-interacting serine/threonine-protein kinase 2 4
30824167 10.1016/j.bmc.2019.02.007 MAP kinase-interacting serine/threonine-protein kinase 1/2 3
30824167 10.1016/j.bmc.2019.02.007 Tyrosine-protein kinase BTK 1
30824167 10.1016/j.bmc.2019.02.007 Cyclin-dependent kinase 2 1
30824167 10.1016/j.bmc.2019.02.007 Cyclin-dependent kinase 1 1
30824167 10.1016/j.bmc.2019.02.007 AMP-activated protein kinase, AMPK 1
30824167 10.1016/j.bmc.2019.02.007 Macrophage colony-stimulating factor 1 receptor 1
30824167 10.1016/j.bmc.2019.02.007 Receptor-type tyrosine-protein kinase FLT3 1
30824167 10.1016/j.bmc.2019.02.007 Tyrosine-protein kinase JAK1 1
30824167 10.1016/j.bmc.2019.02.007 Interleukin-1 receptor-associated kinase 4 1
30824167 10.1016/j.bmc.2019.02.007 ADMET 1
30824167 10.1016/j.bmc.2019.02.007 MDA-MB-435 1
30824167 10.1016/j.bmc.2019.02.007 HCT-116 1
30824167 10.1016/j.bmc.2019.02.007 A549 1
30824167 10.1016/j.bmc.2019.02.007 TMD8 1
30824167 10.1016/j.bmc.2019.02.007 K562 1
30824167 10.1016/j.bmc.2019.02.007 MV4-11 1

Data from ChEMBL 36 via Core Engine