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Compound Detail

CHEMBL4161042

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COc1ccc(/C=C(\C#N)n2nnc3cccnc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4161042
Phase Preclinical
Structure Type MOL
InChI Key YBYVRPTZYQMMQC-FMIVXFBMSA-N
9
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

277.3
MW (Da)
2.36
ALogP
6
HBA
0
HBD
76.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H11N5O
MW 277.29
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.31

Activity Summary

EC50 9 meas. best 5.07
Kd 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 EC50 5.07 5.07 8500.0 1
A-427
CHEMBL614515
 EC50 4.97 4.97 10700.0 1
HeLa
CHEMBL399
 EC50 4.96 4.96 11100.0 1
DU-145
CHEMBL613508
 EC50 4.9 4.9 12600.0 1
LCLC-103H cell line
CHEMBL614066
 EC50 4.9 4.9 12600.0 1
5637
CHEMBL612565
 EC50 4.82 4.82 15300.0 1
MCF7
CHEMBL387
 EC50 4.51 4.51 31000.0 1
HL-60
CHEMBL383
 EC50 4.3 4.3 49900.0 1
DAN-G
CHEMBL614033
 EC50 4.3 4.3 49800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM EC50 = 8500.0 nM 5.07 Antiproliferative activity against human CCRF-CEM cells after 96 hrs by MTT assa... 29055869
A-427 EC50 = 10700.0 nM 4.97 Antiproliferative activity against human A427 cells after 96 hrs by MTT assay 29055869
HeLa EC50 = 11100.0 nM 4.96 Antiproliferative activity against human HeLa cells after 96 hrs by MTT assay 29055869
DU-145 EC50 = 12600.0 nM 4.9 Antiproliferative activity against human DU145 cells after 96 hrs by MTT assay 29055869
LCLC-103H cell line EC50 = 12600.0 nM 4.9 Antiproliferative activity against human LCLC-103H cells after 96 hrs by MTT ass... 29055869
5637 EC50 = 15300.0 nM 4.82 Antiproliferative activity against human 5637 cells after 96 hrs by MTT assay 29055869
MCF7 EC50 = 31000.0 nM 4.51 Antiproliferative activity against human MCF7 cells after 96 hrs by MTT assay 29055869
DAN-G EC50 = 49800.0 nM 4.3 Antiproliferative activity against human DAN-G cells after 96 hrs by MTT assay 29055869
HL-60 EC50 = 49900.0 nM 4.3 Antiproliferative activity against human HL60 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