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Compound Detail

CHEMBL1835747

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Nc1nc(Nc2ccc(N3CCOCC3)cc2)nn1-c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1835747
Phase Preclinical
Structure Type MOL
InChI Key OOBFAKQHFQIPMU-UHFFFAOYSA-N
5
Targets
12
Activities
2
Assay Types
2
PK Parameters
10
Publications
0
Known Names

Molecular Properties

337.4
MW (Da)
1.82
ALogP
8
HBA
2
HBD
94.1
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19N7O
MW 337.39
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -2.06

Activity Summary

IC50 10 meas. best 8.7
Ki 2 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MV4-11
CHEMBL613835
 IC50 8.7 8.7 2.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 Ki 8.3 8.3 5.0 1
TF-1
CHEMBL612552
 IC50 8.15 7.715 7.0 4
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 8.0 8.0 10.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 7.75 7.75 18.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 Ki 7.75 7.75 18.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.52 7.01 30.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 31.1 mL.min-1.kg-1 Rattus norvegicus
T1/2 2.84 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MV4-11 IC50 = 2.0 nM 8.7 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 = 7.0 nM 8.15 Cytotoxicity against human TF1 cells expressing FLT3 ITD assessed as cell viabil... 22221201
TF-1 IC50 = 10.0 nM 8.0 Cytotoxicity against human TF1 cells expressing wild type FLT3 assessed as cell ... 22221201
Receptor-type tyrosine-protein kinase FLT3 IC50 = 10.0 nM 8.0 Inhibition of human recombinant FLT3 by radiometric assay 22221201
Mast/stem cell growth factor receptor Kit IC50 = 18.0 nM 7.75 Inhibition of human recombinant c-Kit by radiometric assay 22221201
TF-1 IC50 = 18.0 nM 7.75 Cytotoxicity against human TF1 cells expressing wild type c-KIT assessed as cell... 22221201
Mast/stem cell growth factor receptor Kit Ki = 18.0 nM 7.75 Displacement of [33P]ATP from human recombinant c-KIT domain after 20 mins by sc... 21970471
NON-PROTEIN TARGET IC50 = 30.0 nM 7.52 Cytotoxicity against human primary leukemia cells isolated from acute myeloid le... 22221201
NON-PROTEIN TARGET IC50 = 100.0 nM 7.0 Cytotoxicity against human primary leukemia cells isolated from acute myeloid le... 22221201
TF-1 IC50 = 110.0 nM 6.96 Cytotoxicity against human TF1 cells expressing FLT3 D835Y mutant assessed as ce... 22221201
NON-PROTEIN TARGET IC50 = 310.0 nM 6.51 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