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Compound Detail

CHEMBL4211649

TINODASERTIB
🧪 Phase II
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🧪 Phase II
N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4211649
Name TINODASERTIB
Phase Phase II
Structure Type MOL
InChI Key FWRFPHJSGLYXTD-UHFFFAOYSA-N

Known Names

AUM-001 Aum001 Etc-206 ETC1907206 Tinodasertib
8
Targets
19
Activities
1
Assay Types
19
PK Parameters
20
Publications
5
Known Names
1
Indications

Molecular Properties

408.5
MW (Da)
4.01
ALogP
5
HBA
0
HBD
70.6
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -sertib

Extended Properties

Molecular Formula C25H20N4O2
MW 408.46
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.67

Indications

Neoplasms

Activity Summary

IC50 19 meas. best 8.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
 IC50 8.03 7.374 9.4 5
MAP kinase-interacting serine/threonine-protein kinase 1
CHEMBL4718
 IC50 7.97 7.438 10.6 5
MAP kinase-interacting serine/threonine-protein kinase 1/2
CHEMBL3883293
 IC50 6.49 6.49 321.0 1
Eukaryotic translation initiation factor 4E
CHEMBL4848
 IC50 6.49 6.34 321.0 2
DOHH-2
CHEMBL2366181
 IC50 5.79 5.305 1624.0 2
TMD8
CHEMBL4296503
 IC50 5.67 5.12 2138.0 2
A549
CHEMBL392
 IC50 4.58 4.58 26300.0 1
MDA-MB-231
CHEMBL400
 IC50 4.45 4.45 35500.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 5484.0 ng.hr.mL-1 Mus musculus
AUC 1761.0 ng.hr.mL-1 Mus musculus
AUC 5484.0 ng.hr.mL-1 Mus musculus
CL 9.333 mL.min-1.kg-1 Mus musculus
Cmax 6074.03 nM Mus musculus
Cmax 6074.03 nM Mus musculus
F 64.0 % Mus musculus
F 64.0 % Mus musculus
T1/2 1.77 hr Mus musculus
T1/2 1.7 hr Mus musculus
T1/2 1.0 hr Canis lupus familiaris
T1/2 1.0 hr Rattus norvegicus
T1/2 0.9333 hr Mus musculus
T1/2 0.8 hr Homo sapiens
T1/2 25.0 hr Homo sapiens
T1/2 1.118 hr Homo sapiens
T1/2 1.392 hr Canis lupus familiaris
T1/2 0.3017 hr Rattus norvegicus
Tmax 0.5 hr Mus musculus

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 = 9.4 nM 8.03 Inhibition of N-terminal GST-fused human full length recombinant MNK2 (1 to 465 ... 33971490
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 10.6 nM 7.97 Inhibition of N-terminal GST-fused human full length recombinant MNK1 (1 to 424 ... 33971490
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 22.4 nM 7.65 Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate ... 38564512
MAP kinase-interacting serine/threonine-protein kinase 2 IC50 = 23.5 nM 7.63 Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate ... 38564512
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 64.0 nM 7.19 Inhibition of GST-tagged MNK1 (37 to 341 residues) (unknown origin) expressed in... 29683667
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 64.0 nM 7.19 Inhibition of MNK1 (unknown origin) expressed in HEK293 cells assessed as decrea... 30530193
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 64.0 nM 7.19 Inhibition of MNK1 (unknown origin) 37360400
MAP kinase-interacting serine/threonine-protein kinase 2 IC50 = 86.0 nM 7.07 Inhibition of MNK2 (unknown origin) 37360400
MAP kinase-interacting serine/threonine-protein kinase 2 IC50 = 86.0 nM 7.07 Inhibition of MNK2 (unknown origin) expressed in HEK293 cells assessed as decrea... 30530193
MAP kinase-interacting serine/threonine-protein kinase 2 IC50 = 86.0 nM 7.07 Inhibition of GST-tagged MNK2 (72 to 385 residues) (unknown origin) expressed in... 29683667
MAP kinase-interacting serine/threonine-protein kinase 1/2 IC50 = 321.0 nM 6.49 Inhibition of MNK1/2 in human HeLa cells assessed as decrease in eIF4E phosphory... 29683667
Eukaryotic translation initiation factor 4E IC50 = 321.0 nM 6.49 Inhibition of eIF4E phosphorylation in human HeLa cells 37360400
Eukaryotic translation initiation factor 4E IC50 = 646.2 nM 6.19 Inhibition of eIF4E phosphorylation at ser209 residue in human HeLa cells incuba... 38564512
DOHH-2 IC50 = 1624.0 nM 5.79 Antiproliferative activity against human DOHH-2 cells assessed as reduction in c... 33971490
TMD8 IC50 = 2138.0 nM 5.67 Antiproliferative activity against human TMD8 cells assessed as reduction in cel... 33971490
DOHH-2 IC50 = 15300.0 nM 4.82 Antiproliferative activity against human DOHH-2 cells assessed as inhibition of ... 38564512
A549 IC50 = 26300.0 nM 4.58 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 38564512
TMD8 IC50 = 27000.0 nM 4.57 Antiproliferative activity against human TMD8 cells assessed as inhibition of ce... 38564512
MDA-MB-231 IC50 = 35500.0 nM 4.45 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 38564512

Literature References

PubMed DOI Target Context # Activities
29683667 10.1021/acs.jmedchem.7b01714 Mus musculus 14
29683667 10.1021/acs.jmedchem.7b01714 ADMET 8
29683667 10.1021/acs.jmedchem.7b01714 K562 3
37360400 10.1039/d3md00121k K562 3
38564512 10.1021/acs.jmedchem.3c02008 ADMET 3
37360400 10.1039/d3md00121k ADMET 3
29683667 10.1021/acs.jmedchem.7b01714 No relevant target 3
36655132 10.1021/acsmedchemlett.2c00442 Unchecked 2
37360400 10.1039/d3md00121k MAP kinase-interacting serine/threonine-protein kinase 2 2
29683667 10.1021/acs.jmedchem.7b01714 MAP kinase-interacting serine/threonine-protein kinase 2 2
29683667 10.1021/acs.jmedchem.7b01714 Unchecked 2
29683667 10.1021/acs.jmedchem.7b01714 Cytochrome P450 3A4 1
29683667 10.1021/acs.jmedchem.7b01714 MAP kinase-interacting serine/threonine-protein kinase 1/2 1
29683667 10.1021/acs.jmedchem.7b01714 MAP kinase-interacting serine/threonine-protein kinase 1 1
30530193 10.1016/j.ejmech.2018.11.072 MAP kinase-interacting serine/threonine-protein kinase 1 1
38564512 10.1021/acs.jmedchem.3c02008 MDA-MB-231 1
29683667 10.1021/acs.jmedchem.7b01714 Dual specificity mitogen-activated protein kinase kinase; MEK1/2 1
29683667 10.1021/acs.jmedchem.7b01714 DOHH-2 1
33971490 10.1016/j.bmc.2021.116186 MAP kinase-interacting serine/threonine-protein kinase 1 1
33971490 10.1016/j.bmc.2021.116186 MAP kinase-interacting serine/threonine-protein kinase 2 1

Data from ChEMBL 36 via Core Engine