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Compound Detail

CHEMBL1835749

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Nc1nc(Nc2ccc(C(=O)NCCN3CCOCC3)cc2)nn1-c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1835749
Phase Preclinical
Structure Type MOL
InChI Key CNWWATUNBGEOQE-UHFFFAOYSA-N
5
Targets
12
Activities
2
Assay Types
2
PK Parameters
10
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
1.05
ALogP
9
HBA
3
HBD
123.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N8O2
MW 408.47
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -2.07

Activity Summary

IC50 10 meas. best 9.05
Ki 2 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MV4-11
CHEMBL613835
 IC50 9.05 9.05 0.9 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 Ki 8.3 8.3 5.0 1
TF-1
CHEMBL612552
 IC50 8.22 7.85 6.0 4
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.8 7.3133 16.0 3
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 7.72 7.72 19.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 7.64 7.64 23.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 Ki 7.42 7.42 38.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 63.9 mL.min-1.kg-1 Rattus norvegicus
T1/2 1.615 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MV4-11 IC50 = 0.9 nM 9.05 Cytotoxicity against human MV411 cells 21970471
Receptor-type tyrosine-protein kinase FLT3 Ki = 5.0 nM 8.3 Displacement of [33P]ATP from human recombinant FLT3 domain after 20 mins by sci... 21970471
TF-1 IC50 = 6.0 nM 8.22 Cytotoxicity against human TF1 cells expressing FLT3 ITD assessed as cell viabil... 22221201
TF-1 IC50 = 15.0 nM 7.82 Cytotoxicity against human TF1 cells expressing FLT3 D835Y mutant assessed as ce... 22221201
NON-PROTEIN TARGET IC50 = 16.0 nM 7.8 Cytotoxicity against human primary leukemia cells isolated from acute myeloid le... 22221201
Receptor-type tyrosine-protein kinase FLT3 IC50 = 19.0 nM 7.72 Inhibition of human recombinant FLT3 by radiometric assay 22221201
TF-1 IC50 = 19.0 nM 7.72 Cytotoxicity against human TF1 cells expressing wild type FLT3 assessed as cell ... 22221201
Mast/stem cell growth factor receptor Kit IC50 = 23.0 nM 7.64 Inhibition of human recombinant c-Kit by radiometric assay 22221201
TF-1 IC50 = 23.0 nM 7.64 Cytotoxicity against human TF1 cells expressing wild type c-KIT assessed as cell... 22221201
NON-PROTEIN TARGET IC50 = 30.0 nM 7.52 Cytotoxicity against human primary leukemia cells isolated from acute myeloid le... 22221201
Mast/stem cell growth factor receptor Kit Ki = 38.0 nM 7.42 Displacement of [33P]ATP from human recombinant c-KIT domain after 20 mins by sc... 21970471
NON-PROTEIN TARGET IC50 = 240.0 nM 6.62 Cytotoxicity against human primary leukemia cells isolated from acute myeloid le... 22221201

Literature References

PubMed DOI Target Context # Activities
21970471 10.1021/jm200712h Unchecked 13
22221201 10.1021/jm201198w TF-1 4
22221201 10.1021/jm201198w NON-PROTEIN TARGET 3
21970471 10.1021/jm200712h Rattus norvegicus 2
21970471 10.1021/jm200712h Receptor-type tyrosine-protein kinase FLT3 1
21970471 10.1021/jm200712h Mast/stem cell growth factor receptor Kit 1
21970471 10.1021/jm200712h MV4-11 1
22221201 10.1021/jm201198w Unchecked 1
22221201 10.1021/jm201198w Mast/stem cell growth factor receptor Kit 1
22221201 10.1021/jm201198w Receptor-type tyrosine-protein kinase FLT3 1

Data from ChEMBL 36 via Core Engine