Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4452230

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Nc1ncnc2c1c(-c1ccc(CO)cc1)nn2CC(Cl)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4452230
Phase Preclinical
Structure Type MOL
InChI Key BYWUIYIFSMRUSS-UHFFFAOYSA-N
11
Targets
11
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

379.9
MW (Da)
3.55
ALogP
6
HBA
2
HBD
89.8
PSA (Ų)
0.52
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 C20H18ClN5O
MW 379.85
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.60

Activity Summary

IC50 8 meas. best 5.62
Ki 3 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase Fyn
CHEMBL1841
 Ki 6.92 6.92 120.0 1
Tyrosine-protein kinase Blk
CHEMBL2250
 Ki 6.77 6.77 170.0 1
Tyrosine-protein kinase Lyn
CHEMBL3905
 Ki 6.72 6.72 190.0 1
HH
CHEMBL2366310
 IC50 5.62 5.62 2400.0 1
DOHH-2
CHEMBL2366181
 IC50 5.61 5.61 2440.0 1
H9
CHEMBL614806
 IC50 5.47 5.47 3420.0 1
HuT78
CHEMBL613978
 IC50 5.35 5.35 4500.0 1
SU-DHL-8
CHEMBL4523562
 IC50 5.21 5.21 6140.0 1
Farage
CHEMBL4483236
 IC50 5.15 5.15 7020.0 1
SU-DHL-6
CHEMBL4296496
 IC50 5.03 5.03 9290.0 1
FEPD
CHEMBL614866
 IC50 4.96 4.96 10840.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase Fyn Ki = 120.0 nM 6.92 Inhibition of recombinant full length N-terminal His6 tagged human FYN expressed... 31400706
Tyrosine-protein kinase Blk Ki = 170.0 nM 6.77 Inhibition of BLK (unknown origin) using KVEKIGEGTYGVVYK as substrate in presenc... 31400706
Tyrosine-protein kinase Lyn Ki = 190.0 nM 6.72 Inhibition of LYN (unknown origin) using KVEKIGEGTYGVVYK as substrate in presenc... 31400706
HH IC50 = 2400.0 nM 5.62 Antiproliferative activity against human HH cells assessed as reduction in cell ... 31400706
DOHH-2 IC50 = 2440.0 nM 5.61 Antiproliferative activity against human DOHH2 cells assessed as reduction in ce... 31400706
H9 IC50 = 3420.0 nM 5.47 Antiproliferative activity against human H9 cells assessed as reduction in cell ... 31400706
HuT78 IC50 = 4500.0 nM 5.35 Antiproliferative activity against human HUT78 cells assessed as reduction in ce... 31400706
SU-DHL-8 IC50 = 6140.0 nM 5.21 Antiproliferative activity against human SUDHL8 cells assessed as reduction in c... 31400706
Farage IC50 = 7020.0 nM 5.15 Antiproliferative activity against human Farage cells assessed as reduction in c... 31400706
SU-DHL-6 IC50 = 9290.0 nM 5.03 Antiproliferative activity against human SUDHL6 cells assessed as reduction in c... 31400706
FEPD IC50 = 10840.0 nM 4.96 Antiproliferative activity against human FEPD cells assessed as reduction in cel... 31400706

Literature References

PubMed DOI Target Context # Activities
31400706 10.1016/j.ejmech.2019.07.048 No relevant target 3
31400706 10.1016/j.ejmech.2019.07.048 SU-DHL-8 2
31400706 10.1016/j.ejmech.2019.07.048 HuT78 2
31400706 10.1016/j.ejmech.2019.07.048 FEPD 2
31400706 10.1016/j.ejmech.2019.07.048 Tyrosine-protein kinase Fyn 1
31400706 10.1016/j.ejmech.2019.07.048 Tyrosine-protein kinase Lyn 1
31400706 10.1016/j.ejmech.2019.07.048 Tyrosine-protein kinase Blk 1
31400706 10.1016/j.ejmech.2019.07.048 DOHH-2 1
31400706 10.1016/j.ejmech.2019.07.048 Farage 1
31400706 10.1016/j.ejmech.2019.07.048 SU-DHL-6 1
31400706 10.1016/j.ejmech.2019.07.048 H9 1
31400706 10.1016/j.ejmech.2019.07.048 HH 1
31400706 10.1016/j.ejmech.2019.07.048 ADMET 1

Data from ChEMBL 36 via Core Engine