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Compound Detail

CHEMBL4459433

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CCN(CC)c1ccc(-n2cnnc2-c2cccc(O)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4459433
Phase Preclinical
Structure Type MOL
InChI Key HJBIWOOWLDZENX-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

308.4
MW (Da)
3.49
ALogP
5
HBA
1
HBD
54.2
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20N4O
MW 308.39
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.42

Activity Summary

EC50 5 meas. best 6.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MV4-11
CHEMBL613835
 EC50 6.07 6.07 850.0 1
K562
CHEMBL385
 EC50 5.97 5.97 1070.0 1
NALM-6
CHEMBL614187
 EC50 5.97 5.97 1060.0 1
UoC-B1
CHEMBL4513133
 EC50 5.75 5.75 1780.0 1
B-ALL
CHEMBL4483287
 EC50 5.69 5.69 2030.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MV4-11 EC50 = 850.0 nM 6.07 Antiproliferative activity against human MV411 assessed as reduction in cell via... 30611980
NALM-6 EC50 = 1060.0 nM 5.97 Antiproliferative activity against human NALM6 assessed as reduction in cell via... 30611980
K562 EC50 = 1070.0 nM 5.97 Antiproliferative activity against human K562 assessed as reduction in cell viab... 30611980
UoC-B1 EC50 = 1780.0 nM 5.75 Antiproliferative activity against human UOCB1 assessed as reduction in cell via... 30611980
B-ALL EC50 = 2030.0 nM 5.69 Antiproliferative activity against mouse B-ALL cells expressing wild type BCR-AB... 30611980

Literature References

PubMed DOI Target Context # Activities
30611980 10.1016/j.ejmech.2018.12.059 B-ALL 2
30611980 10.1016/j.ejmech.2018.12.059 NALM-6 1
30611980 10.1016/j.ejmech.2018.12.059 UoC-B1 1
30611980 10.1016/j.ejmech.2018.12.059 KOPN-8 1
30611980 10.1016/j.ejmech.2018.12.059 SUP-B15 1
30611980 10.1016/j.ejmech.2018.12.059 MV4-11 1
30611980 10.1016/j.ejmech.2018.12.059 K562 1
30611980 10.1016/j.ejmech.2018.12.059 Unchecked 1
30611980 10.1016/j.ejmech.2018.12.059 BJ 1

Data from ChEMBL 36 via Core Engine