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Compound Detail

CHEMBL5423969

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CN1CCN(c2ccc(Nc3nc(-n4nc(N)c5ccccc54)c4cc[nH]c4n3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5423969
Phase Preclinical
Structure Type MOL
InChI Key PSGLRMCIIGRRLV-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

439.5
MW (Da)
3.37
ALogP
8
HBA
3
HBD
103.9
PSA (Ų)
0.39
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25N9
MW 439.53
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.24

Activity Summary

IC50 6 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase TTK
CHEMBL3983
 IC50 7.54 7.54 29.0 1
MCF7
CHEMBL387
 IC50 6.43 6.43 370.0 1
4T1
CHEMBL612589
 IC50 6.4 6.4 400.0 1
HCT-116
CHEMBL394
 IC50 5.97 5.97 1060.0 1
A549
CHEMBL392
 IC50 5.69 5.69 2030.0 1
MDA-MB-231
CHEMBL400
 IC50 5.57 5.57 2680.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase TTK IC50 = 29.0 nM 7.54 Inhibition of Mps1 (unknown origin) incubated for 120 mins in presence of substr... 36370549
MCF7 IC50 = 370.0 nM 6.43 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 36370549
4T1 IC50 = 400.0 nM 6.4 Antiproliferative activity against 4T1 cells assessed as inhibition of cell viab... 36370549
HCT-116 IC50 = 1060.0 nM 5.97 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 36370549
A549 IC50 = 2030.0 nM 5.69 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 36370549
MDA-MB-231 IC50 = 2680.0 nM 5.57 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 36370549

Literature References

PubMed DOI Target Context # Activities
36370549 10.1016/j.ejmech.2022.114887 4T1 19
36370549 10.1016/j.ejmech.2022.114887 MCF7 19
36370549 10.1016/j.ejmech.2022.114887 ADMET 7
36370549 10.1016/j.ejmech.2022.114887 Unchecked 6
36370549 10.1016/j.ejmech.2022.114887 Dual specificity protein kinase TTK 4
36370549 10.1016/j.ejmech.2022.114887 Receptor-type tyrosine-protein kinase FLT3 2
36370549 10.1016/j.ejmech.2022.114887 Proto-oncogene tyrosine-protein kinase Src 2
36370549 10.1016/j.ejmech.2022.114887 Cytoplasmic tyrosine-protein kinase BMX 2
36370549 10.1016/j.ejmech.2022.114887 ALK tyrosine kinase receptor 2
36370549 10.1016/j.ejmech.2022.114887 Tyrosine-protein kinase ABL1 2
36370549 10.1016/j.ejmech.2022.114887 MDA-MB-231 2
36370549 10.1016/j.ejmech.2022.114887 HEY 2
36370549 10.1016/j.ejmech.2022.114887 OVCAR-3 2
36370549 10.1016/j.ejmech.2022.114887 ES-2 2
36370549 10.1016/j.ejmech.2022.114887 HCT-116 2
36370549 10.1016/j.ejmech.2022.114887 A549 2
36370549 10.1016/j.ejmech.2022.114887 AGS 2
36370549 10.1016/j.ejmech.2022.114887 Angiopoietin-1 receptor 2
36370549 10.1016/j.ejmech.2022.114887 Tyrosine-protein kinase JAK2 2
36370549 10.1016/j.ejmech.2022.114887 Hepatocyte growth factor receptor 2

Data from ChEMBL 36 via Core Engine