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Compound Detail

CHEMBL4439731

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CN(c1ccc2c(ccn2C)c1)c1nc(Cl)nc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4439731
Phase Preclinical
Structure Type MOL
InChI Key YDVXTXSJYULUSR-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

322.8
MW (Da)
4.54
ALogP
4
HBA
0
HBD
34.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15ClN4
MW 322.80
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -1.16

Activity Summary

IC50 8 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 9.7 9.7 0.2 1
A2780
CHEMBL614004
 IC50 9.62 9.62 0.2 1
JIMT-1
CHEMBL4296443
 IC50 9.28 9.28 0.5 1
MIA PaCa-2
CHEMBL614725
 IC50 9.21 9.21 0.6 1
K562
CHEMBL385
 IC50 9.11 9.11 0.8 1
K-562R
CHEMBL4296447
 IC50 8.75 8.75 1.8 1
Unchecked
CHEMBL612545
 IC50 8.63 7.275 2.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 0.2 nM 9.7 Cytotoxicity against human HCT116 cells assessed as reduction in cell growth mea... 30818177
A2780 IC50 = 0.24 nM 9.62 Cytotoxicity against human A2780 cells assessed as reduction in cell growth meas... 30818177
JIMT-1 IC50 = 0.52 nM 9.28 Cytotoxicity against human JIMT1 cells assessed as reduction in cell growth meas... 30818177
MIA PaCa-2 IC50 = 0.62 nM 9.21 Cytotoxicity against human MIAPaCa2 cells assessed as reduction in cell growth m... 30818177
K562 IC50 = 0.77 nM 9.11 Cytotoxicity against human K562 cells assessed as reduction in cell growth measu... 30818177
K-562R IC50 = 1.77 nM 8.75 Cytotoxicity against human K562R cells assessed as reduction in cell growth meas... 30818177
Unchecked IC50 = 2.34 nM 8.63 Cytotoxicity against human A2780R cells assessed as reduction in cell growth mea... 30818177
Unchecked IC50 = 1190.0 nM 5.92 Inhibition of sheep brain tubulin polymerization in presence of GTP by DAPI base... 30818177

Literature References

PubMed DOI Target Context # Activities
30818177 10.1016/j.ejmech.2019.02.038 Unchecked 2
30818177 10.1016/j.ejmech.2019.02.038 HCT-116 1
30818177 10.1016/j.ejmech.2019.02.038 A2780 1
30818177 10.1016/j.ejmech.2019.02.038 MIA PaCa-2 1
30818177 10.1016/j.ejmech.2019.02.038 K562 1
30818177 10.1016/j.ejmech.2019.02.038 K-562R 1
30818177 10.1016/j.ejmech.2019.02.038 JIMT-1 1

Data from ChEMBL 36 via Core Engine