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

CHEMBL4174066

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#C/C(=C\c1ccc(Br)cc1)n1nnc2cnccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4174066
Phase Preclinical
Structure Type MOL
InChI Key DUWZSWUVCBQTGV-KPKJPENVSA-N
10
Targets
11
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

326.2
MW (Da)
3.11
ALogP
5
HBA
0
HBD
67.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H8BrN5
MW 326.16
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.48

Activity Summary

EC50 9 meas. best 5.92
IC50 1 meas. best 4.54
Kd 1 meas. best 4.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 EC50 5.92 5.92 1200.0 1
DU-145
CHEMBL613508
 EC50 5.92 5.92 1200.0 1
HeLa
CHEMBL399
 EC50 5.8 5.8 1600.0 1
A-427
CHEMBL614515
 EC50 5.55 5.55 2800.0 1
5637
CHEMBL612565
 EC50 5.54 5.54 2900.0 1
LCLC-103H cell line
CHEMBL614066
 EC50 5.5 5.5 3200.0 1
MCF7
CHEMBL387
 EC50 5.07 5.07 8500.0 1
HL-60
CHEMBL383
 EC50 4.76 4.76 17500.0 1
DAN-G
CHEMBL614033
 EC50 4.7 4.7 20000.0 1
Tubulin
CHEMBL2095182
 IC50 4.54 4.54 29100.0 1
Tubulin
CHEMBL2095182
 Kd 4.47 4.47 33900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 EC50 = 1200.0 nM 5.92 Antiproliferative activity against human DU145 cells after 96 hrs by MTT assay 29055869
CCRF-CEM EC50 = 1200.0 nM 5.92 Antiproliferative activity against human CCRF-CEM cells after 96 hrs by MTT assa... 29055869
HeLa EC50 = 1600.0 nM 5.8 Antiproliferative activity against human HeLa cells after 96 hrs by MTT assay 29055869
A-427 EC50 = 2800.0 nM 5.55 Antiproliferative activity against human A427 cells after 96 hrs by MTT assay 29055869
5637 EC50 = 2900.0 nM 5.54 Antiproliferative activity against human 5637 cells after 96 hrs by MTT assay 29055869
LCLC-103H cell line EC50 = 3200.0 nM 5.5 Antiproliferative activity against human LCLC-103H cells after 96 hrs by MTT ass... 29055869
MCF7 EC50 = 8500.0 nM 5.07 Antiproliferative activity against human MCF7 cells after 96 hrs by MTT assay 29055869
HL-60 EC50 = 17500.0 nM 4.76 Antiproliferative activity against human HL60 cells after 96 hrs by MTT assay 29055869
DAN-G EC50 = 20000.0 nM 4.7 Antiproliferative activity against human DAN-G cells after 96 hrs by MTT assay 29055869
Tubulin IC50 = 29100.0 nM 4.54 Inhibition of tubulin polymerization (unknown origin) preincubated for 10 mins f... 29055869
Tubulin Kd = 33900.0 nM 4.47 Binding affinity to tubulin (unknown origin) by ITC method 29055869

Literature References

PubMed DOI Target Context # Activities
29055869 10.1016/j.ejmech.2017.09.065 Tubulin 2
29055869 10.1016/j.ejmech.2017.09.065 HeLa 1
29055869 10.1016/j.ejmech.2017.09.065 DU-145 1
29055869 10.1016/j.ejmech.2017.09.065 CCRF-CEM 1
29055869 10.1016/j.ejmech.2017.09.065 MCF7 1
29055869 10.1016/j.ejmech.2017.09.065 A-427 1
29055869 10.1016/j.ejmech.2017.09.065 LCLC-103H cell line 1
29055869 10.1016/j.ejmech.2017.09.065 DAN-G 1
29055869 10.1016/j.ejmech.2017.09.065 5637 1
29055869 10.1016/j.ejmech.2017.09.065 HL-60 1

Data from ChEMBL 36 via Core Engine