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Compound Detail

CHEMBL5410634

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CCc1cccc(CC)c1N1CCn2cc(-c3nc(Nc4ccc(N5CCN(C(C)=O)CC5)cc4OC)nc4[nH]ncc34)cc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5410634
Phase Preclinical
Structure Type MOL
InChI Key RKNJVRIHEMHKAU-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
17
PK Parameters
20
Publications
0
Known Names

Molecular Properties

633.8
MW (Da)
5.03
ALogP
9
HBA
2
HBD
124.5
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H39N9O3
MW 633.76
Aromatic Rings 5
Heavy Atoms 47
NP-Likeness -1.29

Activity Summary

IC50 3 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase TTK
CHEMBL3983
 IC50 8.59 8.59 2.6 1
MDA-MB-468
CHEMBL614335
 IC50 6.66 6.66 221.0 1
MV4-11
CHEMBL613835
 IC50 6.08 6.08 823.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1050.0 ng.hr.mL-1 Rattus norvegicus
AUC 204.0 ng.hr.mL-1 Rattus norvegicus
AUC 1052.0 ng.hr.mL-1 Rattus norvegicus
AUC 208.0 ng.hr.mL-1 Rattus norvegicus
CL 39.4 mL.min-1.g-1 Homo sapiens
CL 33.5 mL.min-1.kg-1 Homo sapiens
CL 32.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 4607.42 nM Rattus norvegicus
Cmax 252.46 nM Rattus norvegicus
F 3.95 % Rattus norvegicus
MRT 0.354 hr Rattus norvegicus
MRT 1.23 hr Rattus norvegicus
T1/2 0.5867 hr Homo sapiens
T1/2 0.825 hr Rattus norvegicus
T1/2 1.05 hr Rattus norvegicus
Tmax 0.083 hr Rattus norvegicus
Tmax 0.333 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase TTK IC50 = 2.596 nM 8.59 Inhibition of Mps1 (unknown origin) pretreated for 10 mins followed by substrate... 37037136
MDA-MB-468 IC50 = 221.0 nM 6.66 Antiproliferative activity against human MDA-MB-468 cells assessed inhibition of... 37037136
MV4-11 IC50 = 823.0 nM 6.08 Antiproliferative activity against human MV4-11 cells assessed inhibition of cel... 37037136

Literature References

PubMed DOI Target Context # Activities
37037136 10.1016/j.ejmech.2023.115334 ADMET 27
37037136 10.1016/j.ejmech.2023.115334 ALK tyrosine kinase receptor 13
37037136 10.1016/j.ejmech.2023.115334 MDA-MB-468 3
37037136 10.1016/j.ejmech.2023.115334 NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) 2
37037136 10.1016/j.ejmech.2023.115334 ALK-TFG 2
37037136 10.1016/j.ejmech.2023.115334 Fibroblast growth factor receptor 2 2
37037136 10.1016/j.ejmech.2023.115334 Calcium/calmodulin-dependent protein kinase kinase 2 1
37037136 10.1016/j.ejmech.2023.115334 Epithelial discoidin domain-containing receptor 1 1
37037136 10.1016/j.ejmech.2023.115334 Focal adhesion kinase 1 1
37037136 10.1016/j.ejmech.2023.115334 Calcium/calmodulin-dependent protein kinase type II subunit alpha 1
37037136 10.1016/j.ejmech.2023.115334 Tyrosine-protein kinase Fes/Fps 1
37037136 10.1016/j.ejmech.2023.115334 Receptor-type tyrosine-protein kinase FLT3 1
37037136 10.1016/j.ejmech.2023.115334 Tyrosine-protein kinase JAK3 1
37037136 10.1016/j.ejmech.2023.115334 Macrophage colony-stimulating factor 1 receptor 1
37037136 10.1016/j.ejmech.2023.115334 Tyrosine-protein kinase FRK 1
37037136 10.1016/j.ejmech.2023.115334 LIM domain kinase 1 1
37037136 10.1016/j.ejmech.2023.115334 NUAK family SNF1-like kinase 1 1
37037136 10.1016/j.ejmech.2023.115334 Serine/threonine-protein kinase MARK1 1
37037136 10.1016/j.ejmech.2023.115334 MAP/microtubule affinity-regulating kinase 4 1
37037136 10.1016/j.ejmech.2023.115334 Activated CDC42 kinase 1 1

Data from ChEMBL 36 via Core Engine