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Compound Detail

CHEMBL5567858

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O=C(c1ccc(-c2ccc3ncc(-c4cc5ccccc5o4)n3c2)cc1)N1CCNCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5567858
Phase Preclinical
Structure Type MOL
InChI Key LXNUFRAUJVQQOV-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
3
PK Parameters
11
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
4.46
ALogP
5
HBA
1
HBD
62.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22N4O2
MW 422.49
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.05

Activity Summary

IC50 10 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
 IC50 8.6 8.6 2.5 1
MAP kinase-interacting serine/threonine-protein kinase 1
CHEMBL4718
 IC50 8.42 8.42 3.8 1
Eukaryotic translation initiation factor 4E
CHEMBL4848
 IC50 6.44 6.44 364.1 1
DOHH-2
CHEMBL2366181
 IC50 5.77 5.77 1700.0 1
PC-3
CHEMBL390
 IC50 5.44 5.44 3600.0 1
A549
CHEMBL392
 IC50 5.27 5.27 5400.0 1
HT-29
CHEMBL384
 IC50 5.25 5.25 5600.0 1
TMD8
CHEMBL4296503
 IC50 5.06 5.06 8700.0 1
MDA-MB-231
CHEMBL400
 IC50 4.93 4.93 11800.0 1
PANC-1
CHEMBL614139
 IC50 4.72 4.72 19000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.3 hr Homo sapiens
T1/2 0.3667 hr Canis lupus familiaris
T1/2 0.48 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 = 2.5 nM 8.6 Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate ... 38564512
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 3.8 nM 8.42 Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate ... 38564512
Eukaryotic translation initiation factor 4E IC50 = 364.1 nM 6.44 Inhibition of eIF4E phosphorylation at ser209 residue in human HeLa cells incuba... 38564512
DOHH-2 IC50 = 1700.0 nM 5.77 Antiproliferative activity against human DOHH-2 cells assessed as inhibition of ... 38564512
PC-3 IC50 = 3600.0 nM 5.44 Antiproliferative activity against human PC-3 cells assessed as inhibition of ce... 38564512
A549 IC50 = 5400.0 nM 5.27 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 38564512
HT-29 IC50 = 5600.0 nM 5.25 Antiproliferative activity against human HT-29 cells assessed as inhibition of c... 38564512
TMD8 IC50 = 8700.0 nM 5.06 Antiproliferative activity against human TMD8 cells assessed as inhibition of ce... 38564512
MDA-MB-231 IC50 = 11800.0 nM 4.93 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 38564512
PANC-1 IC50 = 19000.0 nM 4.72 Antiproliferative activity against human PANC-1 cells assessed as inhibition of ... 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