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Compound Detail

CHEMBL5561635

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CN1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5cc6ccccc6o5)n4n3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5561635
Phase Preclinical
Structure Type MOL
InChI Key GXOJOLCVOSVXPG-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
3
PK Parameters
11
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
4.20
ALogP
6
HBA
0
HBD
66.9
PSA (Ų)
0.42
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H23N5O2
MW 437.50
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.42

Activity Summary

IC50 10 meas. best 8.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
 IC50 8.28 8.28 5.3 1
MAP kinase-interacting serine/threonine-protein kinase 1
CHEMBL4718
 IC50 8.15 8.15 7.0 1
Eukaryotic translation initiation factor 4E
CHEMBL4848
 IC50 7.04 7.04 91.5 1
DOHH-2
CHEMBL2366181
 IC50 6.3 6.3 500.0 1
HT-29
CHEMBL384
 IC50 5.21 5.21 6100.0 1
PC-3
CHEMBL390
 IC50 5.01 5.01 9700.0 1
TMD8
CHEMBL4296503
 IC50 5.0 5.0 10000.0 1
A549
CHEMBL392
 IC50 4.91 4.91 12400.0 1
MDA-MB-231
CHEMBL400
 IC50 4.86 4.86 13700.0 1
PANC-1
CHEMBL614139
 IC50 4.81 4.81 15400.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.515 hr Homo sapiens
T1/2 0.1433 hr Canis lupus familiaris
T1/2 0.31 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 = 5.3 nM 8.28 Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate ... 38564512
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 7.01 nM 8.15 Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate ... 38564512
Eukaryotic translation initiation factor 4E IC50 = 91.5 nM 7.04 Inhibition of eIF4E phosphorylation at ser209 residue in human HeLa cells incuba... 38564512
DOHH-2 IC50 = 500.0 nM 6.3 Antiproliferative activity against human DOHH-2 cells assessed as inhibition of ... 38564512
HT-29 IC50 = 6100.0 nM 5.21 Antiproliferative activity against human HT-29 cells assessed as inhibition of c... 38564512
PC-3 IC50 = 9700.0 nM 5.01 Antiproliferative activity against human PC-3 cells assessed as inhibition of ce... 38564512
TMD8 IC50 = 10000.0 nM 5.0 Antiproliferative activity against human TMD8 cells assessed as inhibition of ce... 38564512
A549 IC50 = 12400.0 nM 4.91 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 38564512
MDA-MB-231 IC50 = 13700.0 nM 4.86 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 38564512
PANC-1 IC50 = 15400.0 nM 4.81 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