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Compound Detail

CHEMBL4159962

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N#C/C(=C\c1ccc2ccccc2c1)n1nnc2ncccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4159962
Phase Preclinical
Structure Type MOL
InChI Key ATAXDWIQRFDAOV-LFIBNONCSA-N
9
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

297.3
MW (Da)
3.50
ALogP
5
HBA
0
HBD
67.4
PSA (Ų)
0.53
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 C18H11N5
MW 297.32
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -0.95

Activity Summary

EC50 9 meas. best 4.81
Kd 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 EC50 4.81 4.81 15600.0 1
LCLC-103H cell line
CHEMBL614066
 EC50 4.77 4.77 17100.0 1
HeLa
CHEMBL399
 EC50 4.76 4.76 17200.0 1
A-427
CHEMBL614515
 EC50 4.76 4.76 17400.0 1
5637
CHEMBL612565
 EC50 4.71 4.71 19400.0 1
DU-145
CHEMBL613508
 EC50 4.41 4.41 39200.0 1
MCF7
CHEMBL387
 EC50 4.22 4.22 59800.0 1
HL-60
CHEMBL383
 EC50 4.17 4.17 68300.0 1
DAN-G
CHEMBL614033
 EC50 4.11 4.11 78300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM EC50 = 15600.0 nM 4.81 Antiproliferative activity against human CCRF-CEM cells after 96 hrs by MTT assa... 29055869
LCLC-103H cell line EC50 = 17100.0 nM 4.77 Antiproliferative activity against human LCLC-103H cells after 96 hrs by MTT ass... 29055869
HeLa EC50 = 17200.0 nM 4.76 Antiproliferative activity against human HeLa cells after 96 hrs by MTT assay 29055869
A-427 EC50 = 17400.0 nM 4.76 Antiproliferative activity against human A427 cells after 96 hrs by MTT assay 29055869
5637 EC50 = 19400.0 nM 4.71 Antiproliferative activity against human 5637 cells after 96 hrs by MTT assay 29055869
DU-145 EC50 = 39200.0 nM 4.41 Antiproliferative activity against human DU145 cells after 96 hrs by MTT assay 29055869
MCF7 EC50 = 59800.0 nM 4.22 Antiproliferative activity against human MCF7 cells after 96 hrs by MTT assay 29055869
HL-60 EC50 = 68300.0 nM 4.17 Antiproliferative activity against human HL60 cells after 96 hrs by MTT assay 29055869
DAN-G EC50 = 78300.0 nM 4.11 Antiproliferative activity against human DAN-G cells after 96 hrs by MTT assay 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