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Compound Detail

CHEMBL5559028

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O=C(c1ccc(-c2ccc3ncc(-c4cc5ccccc5o4)n3n2)cc1)N1CCC(N2CCCCC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5559028
Phase Preclinical
Structure Type MOL
InChI Key HDKZJMGFRSXWSJ-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
13
PK Parameters
20
Publications
0
Known Names

Molecular Properties

505.6
MW (Da)
5.90
ALogP
6
HBA
0
HBD
66.9
PSA (Ų)
0.30
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H31N5O2
MW 505.62
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -1.32

Activity Summary

IC50 11 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
 IC50 9.4 9.4 0.4 1
MAP kinase-interacting serine/threonine-protein kinase 1
CHEMBL4718
 IC50 8.36 8.36 4.4 1
Eukaryotic translation initiation factor 4E
CHEMBL4848
 IC50 7.04 7.04 90.5 1
DOHH-2
CHEMBL2366181
 IC50 6.05 6.05 900.0 1
LN-18
CHEMBL4296458
 IC50 6.04 6.04 910.0 1
HT-29
CHEMBL384
 IC50 5.75 5.75 1800.0 1
A549
CHEMBL392
 IC50 5.64 5.64 2300.0 1
PANC-1
CHEMBL614139
 IC50 5.58 5.58 2600.0 1
TMD8
CHEMBL4296503
 IC50 5.4 5.4 4000.0 1
MDA-MB-231
CHEMBL400
 IC50 5.33 5.33 4700.0 1
PC-3
CHEMBL390
 IC50 4.6 4.6 25000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 10000.0 ng.hr.mL-1 Rattus norvegicus
AUC 23300.0 ng.hr.mL-1 Rattus norvegicus
AUC 14400.0 ng.hr.mL-1 Rattus norvegicus
CL 1.17 mL.min-1.kg-1 Rattus norvegicus
Cmax 1.3 ug.mL-1 Rattus norvegicus
Cmax 1.5 ug.mL-1 Rattus norvegicus
T1/2 1.043 hr Homo sapiens
T1/2 2.0 hr Canis lupus familiaris
T1/2 1.077 hr Rattus norvegicus
T1/2 13.8 hr Rattus norvegicus
T1/2 24.0 hr Rattus norvegicus
Tmax 0.083 hr Rattus norvegicus
Tmax 6.0 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 = 0.4 nM 9.4 Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate ... 38564512
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 4.4 nM 8.36 Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate ... 38564512
Eukaryotic translation initiation factor 4E IC50 = 90.5 nM 7.04 Inhibition of eIF4E phosphorylation at ser209 residue in human HeLa cells incuba... 38564512
DOHH-2 IC50 = 900.0 nM 6.05 Antiproliferative activity against human DOHH-2 cells assessed as inhibition of ... 38564512
LN-18 IC50 = 910.0 nM 6.04 Antiproliferative activity against human LN-18 cells assessed as inhibition of c... 38564512
HT-29 IC50 = 1800.0 nM 5.75 Antiproliferative activity against human HT-29 cells assessed as inhibition of c... 38564512
A549 IC50 = 2300.0 nM 5.64 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 38564512
PANC-1 IC50 = 2600.0 nM 5.58 Antiproliferative activity against human PANC-1 cells assessed as inhibition of ... 38564512
TMD8 IC50 = 4000.0 nM 5.4 Antiproliferative activity against human TMD8 cells assessed as inhibition of ce... 38564512
MDA-MB-231 IC50 = 4700.0 nM 5.33 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 38564512
PC-3 IC50 = 25000.0 nM 4.6 Antiproliferative activity against human PC-3 cells assessed as inhibition of ce... 38564512

Literature References

PubMed DOI Target Context # Activities
38564512 10.1021/acs.jmedchem.3c02008 ADMET 16
38564512 10.1021/acs.jmedchem.3c02008 Eukaryotic translation initiation factor 4E 4
38564512 10.1021/acs.jmedchem.3c02008 DOHH-2 3
38564512 10.1021/acs.jmedchem.3c02008 MAP kinase-interacting serine/threonine-protein kinase 2 2
38564512 10.1021/acs.jmedchem.3c02008 MAP kinase-interacting serine/threonine-protein kinase 1 2
38564512 10.1021/acs.jmedchem.3c02008 Eukaryotic translation initiation factor 4E-binding protein 1 1
38564512 10.1021/acs.jmedchem.3c02008 Dual specificity mitogen-activated protein kinase kinase 1 1
38564512 10.1021/acs.jmedchem.3c02008 Mitogen-activated protein kinase; ERK1/ERK2 1
38564512 10.1021/acs.jmedchem.3c02008 Serine/threonine-protein kinase pim-2 1
38564512 10.1021/acs.jmedchem.3c02008 Serine/threonine-protein kinase pim-1 1
38564512 10.1021/acs.jmedchem.3c02008 Mitogen-activated protein kinase 9 1
38564512 10.1021/acs.jmedchem.3c02008 Mitogen-activated protein kinase 8 1
38564512 10.1021/acs.jmedchem.3c02008 Voltage-gated inwardly rectifying potassium channel KCNH2 1
38564512 10.1021/acs.jmedchem.3c02008 LN-18 1
38564512 10.1021/acs.jmedchem.3c02008 MDA-MB-231 1
38564512 10.1021/acs.jmedchem.3c02008 PANC-1 1
38564512 10.1021/acs.jmedchem.3c02008 A549 1
38564512 10.1021/acs.jmedchem.3c02008 PC-3 1
38564512 10.1021/acs.jmedchem.3c02008 HT-29 1
38564512 10.1021/acs.jmedchem.3c02008 TMD8 1

Data from ChEMBL 36 via Core Engine