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Compound Detail

CHEMBL5532369

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O=C(c1ccc(-c2ccc3ncc(-c4cc5ccccc5o4)n3c2)cc1)N1CCC(N2CCCCC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5532369
Phase Preclinical
Structure Type MOL
InChI Key AJGPWESAFONVCG-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
4
PK Parameters
11
Publications
0
Known Names

Molecular Properties

504.6
MW (Da)
6.51
ALogP
5
HBA
0
HBD
54.0
PSA (Ų)
0.28
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H32N4O2
MW 504.63
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -1.06

Activity Summary

IC50 10 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase-interacting serine/threonine-protein kinase 1
CHEMBL4718
 IC50 8.68 8.68 2.1 1
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
 IC50 7.89 7.89 13.0 1
Eukaryotic translation initiation factor 4E
CHEMBL4848
 IC50 6.96 6.96 110.8 1
DOHH-2
CHEMBL2366181
 IC50 5.8 5.8 1600.0 1
PC-3
CHEMBL390
 IC50 5.75 5.75 1800.0 1
HT-29
CHEMBL384
 IC50 5.72 5.72 1900.0 1
MDA-MB-231
CHEMBL400
 IC50 5.58 5.58 2600.0 1
TMD8
CHEMBL4296503
 IC50 5.41 5.41 3900.0 1
PANC-1
CHEMBL614139
 IC50 5.21 5.21 6100.0 1
A549
CHEMBL392
 IC50 5.12 5.12 7600.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 46.6 % Rattus norvegicus
T1/2 0.4017 hr Homo sapiens
T1/2 0.46 hr Canis lupus familiaris
T1/2 0.335 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 = 2.1 nM 8.68 Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate ... 38564512
MAP kinase-interacting serine/threonine-protein kinase 2 IC50 = 13.0 nM 7.89 Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate ... 38564512
Eukaryotic translation initiation factor 4E IC50 = 110.8 nM 6.96 Inhibition of eIF4E phosphorylation at ser209 residue in human HeLa cells incuba... 38564512
DOHH-2 IC50 = 1600.0 nM 5.8 Antiproliferative activity against human DOHH-2 cells assessed as inhibition of ... 38564512
PC-3 IC50 = 1800.0 nM 5.75 Antiproliferative activity against human PC-3 cells assessed as inhibition of ce... 38564512
HT-29 IC50 = 1900.0 nM 5.72 Antiproliferative activity against human HT-29 cells assessed as inhibition of c... 38564512
MDA-MB-231 IC50 = 2600.0 nM 5.58 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 38564512
TMD8 IC50 = 3900.0 nM 5.41 Antiproliferative activity against human TMD8 cells assessed as inhibition of ce... 38564512
PANC-1 IC50 = 6100.0 nM 5.21 Antiproliferative activity against human PANC-1 cells assessed as inhibition of ... 38564512
A549 IC50 = 7600.0 nM 5.12 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 4
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