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Compound Detail

CHEMBL4167882

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COc1cc(/C=C(\C#N)n2nnc3ncccc32)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4167882
Phase Preclinical
Structure Type MOL
InChI Key HIZISTLDWAILKG-KPKJPENVSA-N
9
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

337.3
MW (Da)
2.37
ALogP
8
HBA
0
HBD
95.1
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15N5O3
MW 337.34
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.69

Activity Summary

EC50 9 meas. best 4.95
Kd 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 EC50 4.95 4.95 11300.0 1
A-427
CHEMBL614515
 EC50 4.94 4.94 11600.0 1
5637
CHEMBL612565
 EC50 4.9 4.9 12500.0 1
HeLa
CHEMBL399
 EC50 4.86 4.86 13800.0 1
LCLC-103H cell line
CHEMBL614066
 EC50 4.86 4.86 13800.0 1
DU-145
CHEMBL613508
 EC50 4.8 4.8 15800.0 1
MCF7
CHEMBL387
 EC50 4.54 4.54 29100.0 1
HL-60
CHEMBL383
 EC50 4.43 4.43 37100.0 1
DAN-G
CHEMBL614033
 EC50 4.4 4.4 40100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM EC50 = 11300.0 nM 4.95 Antiproliferative activity against human CCRF-CEM cells after 96 hrs by MTT assa... 29055869
A-427 EC50 = 11600.0 nM 4.94 Antiproliferative activity against human A427 cells after 96 hrs by MTT assay 29055869
5637 EC50 = 12500.0 nM 4.9 Antiproliferative activity against human 5637 cells after 96 hrs by MTT assay 29055869
HeLa EC50 = 13800.0 nM 4.86 Antiproliferative activity against human HeLa cells after 96 hrs by MTT assay 29055869
LCLC-103H cell line EC50 = 13800.0 nM 4.86 Antiproliferative activity against human LCLC-103H cells after 96 hrs by MTT ass... 29055869
DU-145 EC50 = 15800.0 nM 4.8 Antiproliferative activity against human DU145 cells after 96 hrs by MTT assay 29055869
MCF7 EC50 = 29100.0 nM 4.54 Antiproliferative activity against human MCF7 cells after 96 hrs by MTT assay 29055869
HL-60 EC50 = 37100.0 nM 4.43 Antiproliferative activity against human HL60 cells after 96 hrs by MTT assay 29055869
DAN-G EC50 = 40100.0 nM 4.4 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