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Compound Detail

CHEMBL5559255

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O=C(c1ccc(-c2ccc3ncc(-c4cc5ccccc5o4)n3n2)cc1)N1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5559255
Phase Preclinical
Structure Type MOL
InChI Key GLKYGVDXWJUOFW-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
3
PK Parameters
12
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
4.28
ALogP
6
HBA
0
HBD
72.9
PSA (Ų)
0.43
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20N4O3
MW 424.46
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.56

Activity Summary

IC50 10 meas. best 8.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase-interacting serine/threonine-protein kinase 1
CHEMBL4718
 IC50 8.09 8.09 8.1 1
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
 IC50 7.67 7.67 21.5 1
Eukaryotic translation initiation factor 4E
CHEMBL4848
 IC50 6.57 6.57 269.4 1
DOHH-2
CHEMBL2366181
 IC50 5.75 5.75 1800.0 1
HT-29
CHEMBL384
 IC50 5.19 5.19 6400.0 1
PC-3
CHEMBL390
 IC50 4.94 4.94 11600.0 1
MDA-MB-231
CHEMBL400
 IC50 4.87 4.87 13400.0 1
PANC-1
CHEMBL614139
 IC50 4.74 4.74 18400.0 1
A549
CHEMBL392
 IC50 4.72 4.72 19100.0 1
TMD8
CHEMBL4296503
 IC50 4.71 4.71 19400.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.103 hr Homo sapiens
T1/2 2.0 hr Canis lupus familiaris
T1/2 1.477 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 8.1 nM 8.09 Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate ... 38564512
MAP kinase-interacting serine/threonine-protein kinase 2 IC50 = 21.5 nM 7.67 Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate ... 38564512
Eukaryotic translation initiation factor 4E IC50 = 269.4 nM 6.57 Inhibition of eIF4E phosphorylation at ser209 residue in human HeLa cells incuba... 38564512
DOHH-2 IC50 = 1800.0 nM 5.75 Antiproliferative activity against human DOHH-2 cells assessed as inhibition of ... 38564512
HT-29 IC50 = 6400.0 nM 5.19 Antiproliferative activity against human HT-29 cells assessed as inhibition of c... 38564512
PC-3 IC50 = 11600.0 nM 4.94 Antiproliferative activity against human PC-3 cells assessed as inhibition of ce... 38564512
MDA-MB-231 IC50 = 13400.0 nM 4.87 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 38564512
PANC-1 IC50 = 18400.0 nM 4.74 Antiproliferative activity against human PANC-1 cells assessed as inhibition of ... 38564512
A549 IC50 = 19100.0 nM 4.72 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 38564512
TMD8 IC50 = 19400.0 nM 4.71 Antiproliferative activity against human TMD8 cells assessed as inhibition of ce... 38564512

Literature References

PubMed DOI Target Context # Activities
38564512 10.1021/acs.jmedchem.3c02008 ADMET 3
38564512 10.1021/acs.jmedchem.3c02008 MAP kinase-interacting serine/threonine-protein kinase 1 1
38564512 10.1021/acs.jmedchem.3c02008 MAP kinase-interacting serine/threonine-protein kinase 2 1
38564512 10.1021/acs.jmedchem.3c02008 Eukaryotic translation initiation factor 4E 1
38564512 10.1021/acs.jmedchem.3c02008 TMD8 1
38564512 10.1021/acs.jmedchem.3c02008 DOHH-2 1
38564512 10.1021/acs.jmedchem.3c02008 HT-29 1
38564512 10.1021/acs.jmedchem.3c02008 PC-3 1
38564512 10.1021/acs.jmedchem.3c02008 A549 1
38564512 10.1021/acs.jmedchem.3c02008 PANC-1 1
38564512 10.1021/acs.jmedchem.3c02008 MDA-MB-231 1
38564512 10.1021/acs.jmedchem.3c02008 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine