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

CHEMBL5206130

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
N#Cc1c(-c2ccc(Cl)cc2)nc2c(c(-c3ccccc3)nn2-c2ccccc2)c1-c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5206130
Phase Preclinical
Structure Type MOL
InChI Key VTGANSUHVISCIJ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

499.0
MW (Da)
7.65
ALogP
5
HBA
1
HBD
74.7
PSA (Ų)
0.27
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H19ClN4O
MW 498.97
Aromatic Rings 6
Heavy Atoms 37
NP-Likeness -0.98

Activity Summary

IC50 3 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.68 4.68 20800.0 1
MV4-11
CHEMBL613835
 IC50 4.6 4.6 25100.0 1
CCRF-CEM
CHEMBL382
 IC50 4.37 4.37 43100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 20800.0 nM 4.68 Antiproliferative activity against human K562 cells assessed as reduction in cel... 34731763
MV4-11 IC50 = 25100.0 nM 4.6 Antiproliferative activity against human MV4-11 cells assessed as reduction in c... 34731763
CCRF-CEM IC50 = 43100.0 nM 4.37 Antiproliferative activity against human CEM cells assessed as reduction in cell... 34731763

Literature References

PubMed DOI Target Context # Activities
34731763 10.1016/j.ejmech.2021.113952 CCRF-CEM 2
34731763 10.1016/j.ejmech.2021.113952 K562 2
34731763 10.1016/j.ejmech.2021.113952 NCI-H522 1
34731763 10.1016/j.ejmech.2021.113952 Tyrosine-protein kinase ABL1 1
34731763 10.1016/j.ejmech.2021.113952 HCC 2998 1
34731763 10.1016/j.ejmech.2021.113952 SW-620 1
34731763 10.1016/j.ejmech.2021.113952 KM12 1
34731763 10.1016/j.ejmech.2021.113952 COLO 205 1
34731763 10.1016/j.ejmech.2021.113952 HCT-15 1
34731763 10.1016/j.ejmech.2021.113952 HCT-116 1
34731763 10.1016/j.ejmech.2021.113952 NCI-H23 1
34731763 10.1016/j.ejmech.2021.113952 NCI-H226 1
34731763 10.1016/j.ejmech.2021.113952 NCI-H322M 1
34731763 10.1016/j.ejmech.2021.113952 NCI-H460 1
34731763 10.1016/j.ejmech.2021.113952 EKVX 1
34731763 10.1016/j.ejmech.2021.113952 A549 1
34731763 10.1016/j.ejmech.2021.113952 HOP-92 1
34731763 10.1016/j.ejmech.2021.113952 HOP-62 1
34731763 10.1016/j.ejmech.2021.113952 HL-60(TB) 1
34731763 10.1016/j.ejmech.2021.113952 MOLT-4 1

Data from ChEMBL 36 via Core Engine