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Compound Detail

CHEMBL5189295

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N#Cc1c(-c2cccs2)nc2c(c(-c3ccccc3)nn2-c2ccccc2)c1-c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5189295
Phase Preclinical
Structure Type MOL
InChI Key NLIDNBJWZRUZCD-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

470.6
MW (Da)
7.06
ALogP
6
HBA
1
HBD
74.7
PSA (Ų)
0.30
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H18N4OS
MW 470.56
Aromatic Rings 6
Heavy Atoms 35
NP-Likeness -1.21

Activity Summary

IC50 2 meas. best 4.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.94 4.94 11600.0 1
MV4-11
CHEMBL613835
 IC50 4.47 4.47 34200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 11600.0 nM 4.94 Antiproliferative activity against human K562 cells assessed as reduction in cel... 34731763
MV4-11 IC50 = 34200.0 nM 4.47 Antiproliferative activity against human MV4-11 cells assessed as reduction in c... 34731763

Literature References

PubMed DOI Target Context # Activities
34731763 10.1016/j.ejmech.2021.113952 K562 1
34731763 10.1016/j.ejmech.2021.113952 MV4-11 1
34731763 10.1016/j.ejmech.2021.113952 CCRF-CEM 1
34731763 10.1016/j.ejmech.2021.113952 Cyclin-dependent kinase 2 1
34731763 10.1016/j.ejmech.2021.113952 Tyrosine-protein kinase ABL1 1

Data from ChEMBL 36 via Core Engine