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Compound Detail

CHEMBL5537096

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O=C(c1ccc(-c2ccc3ncc(-c4cc5ccccc5o4)n3c2)cc1)N1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5537096
Phase Preclinical
Structure Type MOL
InChI Key BFUCQUQBTJOBTA-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
3
PK Parameters
11
Publications
0
Known Names

Molecular Properties

423.5
MW (Da)
4.89
ALogP
5
HBA
0
HBD
60.0
PSA (Ų)
0.41
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H21N3O3
MW 423.47
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.25

Activity Summary

IC50 10 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase-interacting serine/threonine-protein kinase 1
CHEMBL4718
 IC50 8.4 8.4 4.0 1
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
 IC50 8.04 8.04 9.1 1
Eukaryotic translation initiation factor 4E
CHEMBL4848
 IC50 6.58 6.58 261.7 1
DOHH-2
CHEMBL2366181
 IC50 5.51 5.51 3100.0 1
HT-29
CHEMBL384
 IC50 5.28 5.28 5300.0 1
PC-3
CHEMBL390
 IC50 5.09 5.09 8200.0 1
A549
CHEMBL392
 IC50 5.07 5.07 8600.0 1
PANC-1
CHEMBL614139
 IC50 5.01 5.01 9800.0 1
TMD8
CHEMBL4296503
 IC50 4.95 4.95 11300.0 1
MDA-MB-231
CHEMBL400
 IC50 4.81 4.81 15500.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.078 hr Homo sapiens
T1/2 8.05 hr Canis lupus familiaris
T1/2 0.365 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 = 4.0 nM 8.4 Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate ... 38564512
MAP kinase-interacting serine/threonine-protein kinase 2 IC50 = 9.1 nM 8.04 Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate ... 38564512
Eukaryotic translation initiation factor 4E IC50 = 261.7 nM 6.58 Inhibition of eIF4E phosphorylation at ser209 residue in human HeLa cells incuba... 38564512
DOHH-2 IC50 = 3100.0 nM 5.51 Antiproliferative activity against human DOHH-2 cells assessed as inhibition of ... 38564512
HT-29 IC50 = 5300.0 nM 5.28 Antiproliferative activity against human HT-29 cells assessed as inhibition of c... 38564512
PC-3 IC50 = 8200.0 nM 5.09 Antiproliferative activity against human PC-3 cells assessed as inhibition of ce... 38564512
A549 IC50 = 8600.0 nM 5.07 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 38564512
PANC-1 IC50 = 9800.0 nM 5.01 Antiproliferative activity against human PANC-1 cells assessed as inhibition of ... 38564512
TMD8 IC50 = 11300.0 nM 4.95 Antiproliferative activity against human TMD8 cells assessed as inhibition of ce... 38564512
MDA-MB-231 IC50 = 15500.0 nM 4.81 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 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