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Compound Detail

CHEMBL4166148

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Cc1ccc(/C=C(\C#N)n2nnc3cnccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4166148
Phase Preclinical
Structure Type MOL
InChI Key SEBJSPZDIGKJLH-MDWZMJQESA-N
10
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

261.3
MW (Da)
2.66
ALogP
5
HBA
0
HBD
67.4
PSA (Ų)
0.66
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 C15H11N5
MW 261.29
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.48

Activity Summary

EC50 9 meas. best 5.64
Kd 1 meas. best 4.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 EC50 5.64 5.64 2300.0 1
CCRF-CEM
CHEMBL382
 EC50 5.6 5.6 2500.0 1
DU-145
CHEMBL613508
 EC50 5.55 5.55 2800.0 1
5637
CHEMBL612565
 EC50 5.48 5.48 3300.0 1
A-427
CHEMBL614515
 EC50 5.46 5.46 3500.0 1
LCLC-103H cell line
CHEMBL614066
 EC50 5.39 5.39 4100.0 1
MCF7
CHEMBL387
 EC50 4.84 4.84 14400.0 1
HL-60
CHEMBL383
 EC50 4.73 4.73 18600.0 1
DAN-G
CHEMBL614033
 EC50 4.72 4.72 19200.0 1
Tubulin
CHEMBL2095182
 Kd 4.19 4.19 64500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa EC50 = 2300.0 nM 5.64 Antiproliferative activity against human HeLa cells after 96 hrs by MTT assay 29055869
CCRF-CEM EC50 = 2500.0 nM 5.6 Antiproliferative activity against human CCRF-CEM cells after 96 hrs by MTT assa... 29055869
DU-145 EC50 = 2800.0 nM 5.55 Antiproliferative activity against human DU145 cells after 96 hrs by MTT assay 29055869
5637 EC50 = 3300.0 nM 5.48 Antiproliferative activity against human 5637 cells after 96 hrs by MTT assay 29055869
A-427 EC50 = 3500.0 nM 5.46 Antiproliferative activity against human A427 cells after 96 hrs by MTT assay 29055869
LCLC-103H cell line EC50 = 4100.0 nM 5.39 Antiproliferative activity against human LCLC-103H cells after 96 hrs by MTT ass... 29055869
MCF7 EC50 = 14400.0 nM 4.84 Antiproliferative activity against human MCF7 cells after 96 hrs by MTT assay 29055869
HL-60 EC50 = 18600.0 nM 4.73 Antiproliferative activity against human HL60 cells after 96 hrs by MTT assay 29055869
DAN-G EC50 = 19200.0 nM 4.72 Antiproliferative activity against human DAN-G cells after 96 hrs by MTT assay 29055869
Tubulin Kd = 64500.0 nM 4.19 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