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Compound Detail

CHEMBL4444877

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O=C(CCl)Nc1ccc(Cn2nc(-c3ccc(Oc4ccccc4)cc3)cc2CO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4444877
Phase Preclinical
Structure Type MOL
InChI Key VAJNCPNDWPSXKS-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

447.9
MW (Da)
5.06
ALogP
5
HBA
2
HBD
76.4
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22ClN3O3
MW 447.92
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.31

Activity Summary

IC50 5 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
JeKo-1
CHEMBL4296445
 IC50 6.4 6.4 400.0 1
Maver1
CHEMBL4483260
 IC50 6.4 6.4 400.0 1
Rec1
CHEMBL4483266
 IC50 6.4 6.4 400.0 1
Z-138
CHEMBL4483276
 IC50 6.4 6.4 400.0 1
Unchecked
CHEMBL612545
 IC50 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rec1 IC50 = 400.0 nM 6.4 Antiproliferative activity against human Rec1 cells assessed as inhibition of ce... 30857748
JeKo-1 IC50 = 400.0 nM 6.4 Antiproliferative activity against human JeKo1 cells assessed as inhibition of c... 30857748
Maver1 IC50 = 400.0 nM 6.4 Antiproliferative activity against human Maver1 cells assessed as inhibition of ... 30857748
Z-138 IC50 = 400.0 nM 6.4 Antiproliferative activity against human Z138 cells assessed as inhibition of ce... 30857748
Unchecked IC50 = 400.0 nM 6.4 Antiproliferative activity against human Mino cells assessed as inhibition of ce... 30857748

Literature References

PubMed DOI Target Context # Activities
30857748 10.1016/j.bmcl.2019.03.005 Rec1 1
30857748 10.1016/j.bmcl.2019.03.005 JeKo-1 1
30857748 10.1016/j.bmcl.2019.03.005 Maver1 1
30857748 10.1016/j.bmcl.2019.03.005 Z-138 1
30857748 10.1016/j.bmcl.2019.03.005 Unchecked 1
30857748 10.1016/j.bmcl.2019.03.005 Tyrosine-protein kinase BTK 1

Data from ChEMBL 36 via Core Engine