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Compound Detail

CHEMBL1835746

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COc1ccccc1Nc1nc(N)n(-c2cc(NCCN(C)C)ncn2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1835746
Phase Preclinical
Structure Type MOL
InChI Key XCHZMPYWMULFBJ-UHFFFAOYSA-N
6
Targets
17
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

369.4
MW (Da)
1.37
ALogP
10
HBA
3
HBD
119.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H23N9O
MW 369.43
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.57

Activity Summary

IC50 13 meas. best 9.15
Ki 4 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
TF-1
CHEMBL612552
 IC50 9.15 7.5083 0.7 6
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 Ki 9.0 9.0 1.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 8.05 8.05 9.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.96 6.952 11.0 5
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
 Ki 7.11 7.11 78.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 Ki 6.57 6.57 270.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 5.94 5.94 1160.0 1
Aurora kinase A
CHEMBL4722
 Ki 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
TF-1 IC50 = 0.7 nM 9.15 Cytotoxicity against human TF1 cells expressing FLT3 D835Y mutant assessed as ce... 22221201
Receptor-type tyrosine-protein kinase FLT3 Ki = 1.0 nM 9.0 Displacement of [33P]ATP from human recombinant FLT3 domain after 20 mins by sci... 21970471
TF-1 IC50 = 8.0 nM 8.1 Cytotoxicity against human TF1 cells expressing FLT3 mutation assessed as cell v... 22221201
TF-1 IC50 = 9.0 nM 8.05 Cytotoxicity against human TF1 cells expressing wild type FLT3 assessed as cell ... 22221201
Receptor-type tyrosine-protein kinase FLT3 IC50 = 9.0 nM 8.05 Inhibition of human recombinant FLT3 by radiometric assay 22221201
NON-PROTEIN TARGET IC50 = 11.0 nM 7.96 Cytotoxicity against human primary leukemia cells isolated from acute myeloid le... 22221201
TF-1 IC50 = 14.0 nM 7.85 Cytotoxicity against human TF1 cells expressing FLT3 ITD assessed as cell viabil... 22221201
NON-PROTEIN TARGET IC50 = 22.0 nM 7.66 Cytotoxicity against human primary leukemia cells isolated from acute myeloid le... 22221201
Interleukin-1 receptor-associated kinase 4 Ki = 78.0 nM 7.11 Inhibition of IRAK4 by spectrophotometry 21970471
NON-PROTEIN TARGET IC50 = 90.0 nM 7.05 Cytotoxicity against human primary leukemia cells isolated from acute myeloid le... 22221201
NON-PROTEIN TARGET IC50 = 92.0 nM 7.04 Cytotoxicity against human primary leukemia cells isolated from acute myeloid le... 22221201
Mast/stem cell growth factor receptor Kit Ki = 270.0 nM 6.57 Displacement of [33P]ATP from human recombinant c-KIT domain after 20 mins by sc... 21970471
TF-1 IC50 = 1100.0 nM 5.96 Cytotoxicity against human TF1 cells expressing c-KIT mutation assessed as cell ... 22221201
Mast/stem cell growth factor receptor Kit IC50 = 1160.0 nM 5.94 Inhibition of human recombinant c-Kit by radiometric assay 22221201
TF-1 IC50 = 1160.0 nM 5.94 Cytotoxicity against human TF1 cells expressing wild type c-KIT assessed as cell... 22221201
Aurora kinase A Ki = 2100.0 nM 5.68 Inhibition of Aurora A by spectrophotometry 21970471
NON-PROTEIN TARGET IC50 = 8900.0 nM 5.05 Cytotoxicity against human primary leukemia cells isolated from acute myeloid le... 22221201

Literature References

PubMed DOI Target Context # Activities
22221201 10.1021/jm201198w TF-1 6
22221201 10.1021/jm201198w NON-PROTEIN TARGET 5
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 Aurora kinase A 1
21970471 10.1021/jm200712h Tyrosine-protein kinase JAK2 1
21970471 10.1021/jm200712h Interleukin-1 receptor-associated kinase 4 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