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Compound Detail

CHEMBL1835870

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Nc1nc(Nc2ccc([C@H]3CC[C@H](N4CCOCC4)CC3)cc2)nn1-c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1835870
Phase Preclinical
Structure Type MOL
InChI Key OYUDNKFIGXAIRZ-KESTWPANSA-N
18
Targets
33
Activities
2
Assay Types
19
PK Parameters
20
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
3.35
ALogP
8
HBA
2
HBD
94.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29N7O
MW 419.53
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.49

Activity Summary

IC50 19 meas. best 9.7
Ki 14 meas. best 9.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 Ki 9.77 9.235 0.2 2
MV4-11
CHEMBL613835
 IC50 9.7 9.7 0.2 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 9.4 9.06 0.4 3
TF-1
CHEMBL612552
 IC50 9.3 8.6844 0.5 9
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 8.4 8.4 4.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.92 7.4267 12.0 3
Kasumi 1
CHEMBL613988
 IC50 7.52 7.52 30.0 1
Tyrosine-protein kinase receptor UFO
CHEMBL4895
 Ki 7.4 7.4 40.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 Ki 7.07 7.07 85.0 1
Hepatocyte growth factor receptor
CHEMBL3717
 Ki 6.89 6.89 130.0 1
Angiopoietin-1 receptor
CHEMBL4128
 Ki 6.7 6.7 200.0 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 Ki 6.7 6.7 200.0 1
Lysine--tRNA ligase
CHEMBL5575
 Ki 6.66 6.66 220.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 Ki 6.55 6.55 280.0 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 Ki 6.4 6.4 400.0 1
Fibroblast growth factor receptor 3
CHEMBL2742
 Ki 6.4 6.4 400.0 1
Tyrosine-protein kinase Lyn
CHEMBL3905
 Ki 6.4 6.4 400.0 1
Tyrosine-protein kinase Lck
CHEMBL258
 Ki 6.4 6.4 400.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 Ki 6.11 6.11 770.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 6730.0 ng.hr.mL-1 Mus musculus
AUC 65030.0 ng.hr.mL-1 Rattus norvegicus
AUC 12670.0 ng.hr.mL-1 Macaca fascicularis
CL 9.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 1620.86 nM Mus musculus
Cmax 11989.61 nM Rattus norvegicus
Cmax 6078.23 nM Macaca fascicularis
F 66.0 % Mus musculus
F 155.0 % Rattus norvegicus
F 54.0 % Macaca fascicularis
F 100.0 % Mus musculus
T1/2 7.982 hr Rattus norvegicus
T1/2 15.47 hr Mus musculus
T1/2 8.34 hr Rattus norvegicus
T1/2 3.15 hr Macaca fascicularis
T1/2 15.0 hr Mus musculus
Tmax 2.0 hr Mus musculus
Tmax 6.0 hr Rattus norvegicus
Tmax 2.17 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-type tyrosine-protein kinase FLT3 Ki = 0.17 nM 9.77 Inhibition of human recombinant FLT3 by radiometric assay 22221201
MV4-11 IC50 = 0.2 nM 9.7 Cytotoxicity against human MV4-11 cells expressing FLT3-ITD mutation assessed as... 22221201
Receptor-type tyrosine-protein kinase FLT3 IC50 = 0.4 nM 9.4 Inhibition of FLT3 ITD mutant autophosphorylation in human MV4-11 cells after 1 ... 22221201
TF-1 IC50 = 0.5 nM 9.3 Cytotoxicity against human TF1 cells expressing wild type FLT3 assessed as cell ... 22221201
TF-1 IC50 = 0.5 nM 9.3 Cytotoxicity against human TF1 cells expressing FLT3 wild type assessed as cell ... 21970471
TF-1 IC50 = 1.3 nM 8.89 Cytotoxicity against human TF1 cells expressing FLT3-ITD mutant assessed as cell... 21970471
Receptor-type tyrosine-protein kinase FLT3 IC50 = 1.3 nM 8.89 Inhibition of FLT3 ITD mutant mediated Stat5 phosphorylation in human MV4-11 cel... 22221201
Receptor-type tyrosine-protein kinase FLT3 IC50 = 1.3 nM 8.89 Inhibition of FLT3 ITD mutant mediated ERK 1/2 phosphorylation in human MV4-11 c... 22221201
TF-1 IC50 = 1.3 nM 8.89 Cytotoxicity against human TF1 cells expressing FLT3 ITD assessed as cell viabil... 22221201
TF-1 IC50 = 1.4 nM 8.85 Cytotoxicity against human TF1 cells expressing FLT3-D835Y mutant assessed as ce... 21970471
TF-1 IC50 = 1.4 nM 8.85 Cytotoxicity against human TF1 cells expressing FLT3 D835Y mutant assessed as ce... 22221201
TF-1 IC50 = 1.6 nM 8.8 Cytotoxicity against human TF1 cells expressing c-KIT mutant assessed as cell vi... 21970471
TF-1 IC50 = 1.6 nM 8.8 Cytotoxicity against human TF1 cells expressing wild type c-KIT assessed as cell... 22221201
Receptor-type tyrosine-protein kinase FLT3 Ki = 2.0 nM 8.7 Displacement of [33P]ATP from human recombinant FLT3 domain after 20 mins by sci... 21970471
Mast/stem cell growth factor receptor Kit IC50 = 4.0 nM 8.4 Inhibition of c-KIT-mediated ERK 1/2 phosphorylation in human TF1 cells at 4 to ... 22221201
Mast/stem cell growth factor receptor Kit IC50 = 4.0 nM 8.4 Inhibition of SCF-induced phosphorylation of c-KIT in human TF1 cells after 1 hr... 22221201
NON-PROTEIN TARGET IC50 = 12.0 nM 7.92 Cytotoxicity against human primary leukemia cells isolated from acute myeloid le... 22221201
NON-PROTEIN TARGET IC50 = 20.0 nM 7.7 Cytotoxicity against human primary leukemia cells isolated from acute myeloid le... 22221201
Kasumi 1 IC50 = 30.0 nM 7.52 Cytotoxicity against human Kasumi-1 cells expressing c-KIT assessed as cell viab... 22221201
Tyrosine-protein kinase receptor UFO Ki = 40.0 nM 7.4 Inhibition of AXL 22221201

Literature References

PubMed DOI Target Context # Activities
22221201 10.1021/jm201198w Unchecked 26
21970471 10.1021/jm200712h Unchecked 13
22221201 10.1021/jm201198w Mus musculus 10
22221201 10.1021/jm201198w NON-PROTEIN TARGET 9
22221201 10.1021/jm201198w MV4-11 8
22221201 10.1021/jm201198w TF-1 7
21970471 10.1021/jm200712h Rattus norvegicus 7
21970471 10.1021/jm200712h Mus musculus 5
21970471 10.1021/jm200712h Cynomolgus monkey 5
21970471 10.1021/jm200712h NON-PROTEIN TARGET 5
21970471 10.1021/jm200712h TF-1 5
22221201 10.1021/jm201198w Receptor-type tyrosine-protein kinase FLT3 5
22221201 10.1021/jm201198w Mast/stem cell growth factor receptor Kit 4
22221201 10.1021/jm201198w Tyrosine-protein kinase ABL1 1
22221201 10.1021/jm201198w Angiopoietin-1 receptor 1
22221201 10.1021/jm201198w Tyrosine-protein kinase receptor UFO 1
22221201 10.1021/jm201198w Tyrosine-protein kinase JAK3 1
22221201 10.1021/jm201198w Proto-oncogene tyrosine-protein kinase Src 1
22221201 10.1021/jm201198w Tyrosine-protein kinase Lck 1
22221201 10.1021/jm201198w Tyrosine-protein kinase Lyn 1

Data from ChEMBL 36 via Core Engine