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Compound Detail

CHEMBL2046883

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Cc1ccc(NC(=O)Nc2nnc(Sc3ncnc4cc(OCCCN5CCOCC5)ccc34)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2046883
Phase Preclinical
Structure Type MOL
InChI Key LKXFSTAQMOENSC-UHFFFAOYSA-N
16
Targets
17
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

537.7
MW (Da)
4.69
ALogP
10
HBA
2
HBD
114.4
PSA (Ų)
0.18
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27N7O3S2
MW 537.67
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -2.24

Activity Summary

IC50 17 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MV4-11
CHEMBL613835
 IC50 8.22 8.22 6.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 8.0 8.0 10.0 2
Aurora kinase A
CHEMBL4722
 IC50 5.82 5.82 1500.0 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 5.55 5.55 2800.0 1
Jurkat
CHEMBL397
 IC50 5.52 5.52 3050.0 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
 IC50 5.43 5.43 3700.0 1
PC-9
CHEMBL614102
 IC50 5.43 5.43 3720.0 1
Ramos
CHEMBL614629
 IC50 5.2 5.2 6250.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 5.17 5.17 6800.0 1
NCI-H292
CHEMBL614733
 IC50 5.16 5.16 6940.0 1
A-431
CHEMBL614069
 IC50 5.05 5.05 8910.0 1
SW480
CHEMBL612544
 IC50 4.95 4.95 11160.0 1
K562
CHEMBL385
 IC50 4.9 4.9 12650.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.9 4.9 12500.0 1
PC-3
CHEMBL390
 IC50 4.8 4.8 15720.0 1
DU-145
CHEMBL613508
 IC50 4.73 4.73 18600.0 1

Pharmacokinetic Data

Parameter Value Units Species
Cmax 9875.95 nM Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MV4-11 IC50 = 6.0 nM 8.22 Cytotoxicity against FLT3-dependent human MV4-11 cells after 72 hrs by MTT assay 22452518
Receptor-type tyrosine-protein kinase FLT3 IC50 = 10.0 nM 8.0 Inhibition of human FLT3 22452518
Receptor-type tyrosine-protein kinase FLT3 IC50 = 10.0 nM 8.0 Inhibition of human FLT3 33481605
Aurora kinase A IC50 = 1500.0 nM 5.82 Inhibition of human Aurora A 22452518
Macrophage colony-stimulating factor 1 receptor IC50 = 2800.0 nM 5.55 Inhibition of human FMS 22452518
Jurkat IC50 = 3050.0 nM 5.52 Cytotoxicity against human Jurkat cells after 72 hrs by MTT assay 22452518
Vascular endothelial growth factor receptor 3 IC50 = 3700.0 nM 5.43 Inhibition of human FLT4 22452518
PC-9 IC50 = 3720.0 nM 5.43 Cytotoxicity against human PC9 cells after 72 hrs by MTT assay 22452518
Ramos IC50 = 6250.0 nM 5.2 Cytotoxicity against human Ramos cells after 72 hrs by MTT assay 22452518
Mast/stem cell growth factor receptor Kit IC50 = 6800.0 nM 5.17 Inhibition of human c-kit 22452518
NCI-H292 IC50 = 6940.0 nM 5.16 Cytotoxicity against human NCI-H292 cells after 72 hrs by MTT assay 22452518
A-431 IC50 = 8910.0 nM 5.05 Cytotoxicity against human A431 cells after 72 hrs by MTT assay 22452518
SW480 IC50 = 11160.0 nM 4.95 Cytotoxicity against human SW480 cells after 72 hrs by MTT assay 22452518
K562 IC50 = 12650.0 nM 4.9 Cytotoxicity against human K562 cells after 72 hrs by MTT assay 22452518
NON-PROTEIN TARGET IC50 = 12500.0 nM 4.9 Cytotoxicity against human HCC827 cells after 72 hrs by MTT assay 22452518
PC-3 IC50 = 15720.0 nM 4.8 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 22452518
DU-145 IC50 = 18600.0 nM 4.73 Cytotoxicity against human DU145 cells after 72 hrs by MTT assay 22452518

Literature References

PubMed DOI Target Context # Activities
22452518 10.1021/jm300042x MV4-11 10
22452518 10.1021/jm300042x Receptor-type tyrosine-protein kinase FLT3 4
22452518 10.1021/jm300042x NON-PROTEIN TARGET 3
22452518 10.1021/jm300042x Mus musculus 2
22452518 10.1021/jm300042x HCT-116 1
22452518 10.1021/jm300042x Rattus norvegicus 1
33481605 10.1021/acs.jmedchem.0c01511 Receptor-type tyrosine-protein kinase FLT3 1
22452518 10.1021/jm300042x Tyrosine-protein kinase SYK 1
22452518 10.1021/jm300042x Proto-oncogene tyrosine-protein kinase receptor Ret 1
22452518 10.1021/jm300042x Serine/threonine-protein kinase PLK1 1
22452518 10.1021/jm300042x Serine/threonine-protein kinase pim-1 1
22452518 10.1021/jm300042x Hepatocyte growth factor receptor 1
22452518 10.1021/jm300042x Insulin-like growth factor 1 receptor 1
22452518 10.1021/jm300042x Aurora kinase A 1
22452518 10.1021/jm300042x Vascular endothelial growth factor receptor 3 1
22452518 10.1021/jm300042x Vascular endothelial growth factor receptor 2 1
22452518 10.1021/jm300042x Vascular endothelial growth factor receptor 1 1
22452518 10.1021/jm300042x Platelet-derived growth factor receptor beta 1
22452518 10.1021/jm300042x Platelet-derived growth factor receptor alpha 1
22452518 10.1021/jm300042x Macrophage colony-stimulating factor 1 receptor 1

Data from ChEMBL 36 via Core Engine