Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5560751

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(c1ccc(-c2ccc3ncc(-c4cc5ccccc5o4)n3c2)cc1)N1CCC(N2CCOCC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5560751
Phase Preclinical
Structure Type MOL
InChI Key JIBSLIWLWMKJGN-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
3
PK Parameters
11
Publications
0
Known Names

Molecular Properties

506.6
MW (Da)
5.35
ALogP
6
HBA
0
HBD
63.2
PSA (Ų)
0.33
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H30N4O3
MW 506.61
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -1.20

Activity Summary

IC50 10 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
 IC50 8.48 8.48 3.3 1
MAP kinase-interacting serine/threonine-protein kinase 1
CHEMBL4718
 IC50 8.17 8.17 6.8 1
Eukaryotic translation initiation factor 4E
CHEMBL4848
 IC50 6.67 6.67 213.1 1
PC-3
CHEMBL390
 IC50 5.72 5.72 1900.0 1
DOHH-2
CHEMBL2366181
 IC50 5.68 5.68 2100.0 1
HT-29
CHEMBL384
 IC50 5.6 5.6 2500.0 1
TMD8
CHEMBL4296503
 IC50 5.12 5.12 7600.0 1
PANC-1
CHEMBL614139
 IC50 5.09 5.09 8200.0 1
MDA-MB-231
CHEMBL400
 IC50 5.04 5.04 9100.0 1
A549
CHEMBL392
 IC50 4.97 4.97 10800.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.175 hr Homo sapiens
T1/2 0.46 hr Canis lupus familiaris
T1/2 0.1517 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 2 IC50 = 3.3 nM 8.48 Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate ... 38564512
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 6.8 nM 8.17 Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate ... 38564512
Eukaryotic translation initiation factor 4E IC50 = 213.1 nM 6.67 Inhibition of eIF4E phosphorylation at ser209 residue in human HeLa cells incuba... 38564512
PC-3 IC50 = 1900.0 nM 5.72 Antiproliferative activity against human PC-3 cells assessed as inhibition of ce... 38564512
DOHH-2 IC50 = 2100.0 nM 5.68 Antiproliferative activity against human DOHH-2 cells assessed as inhibition of ... 38564512
HT-29 IC50 = 2500.0 nM 5.6 Antiproliferative activity against human HT-29 cells assessed as inhibition of c... 38564512
TMD8 IC50 = 7600.0 nM 5.12 Antiproliferative activity against human TMD8 cells assessed as inhibition of ce... 38564512
PANC-1 IC50 = 8200.0 nM 5.09 Antiproliferative activity against human PANC-1 cells assessed as inhibition of ... 38564512
MDA-MB-231 IC50 = 9100.0 nM 5.04 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 38564512
A549 IC50 = 10800.0 nM 4.97 Antiproliferative activity against human A549 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

Data from ChEMBL 36 via Core Engine