Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL587029

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN(C)Cc1cccc(-c2cc3c(-c4cnn(C)c4)c(Cl)cnc3[nH]2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL587029
Phase Preclinical
Structure Type MOL
InChI Key ULOLUGXMKLIZGE-UHFFFAOYSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

365.9
MW (Da)
4.35
ALogP
4
HBA
1
HBD
49.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20ClN5
MW 365.87
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.51

Activity Summary

IC50 7 meas. best 9.3
EC50 1 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aurora kinase B/Inner centromere protein
CHEMBL3430907
 IC50 9.3 9.295 0.5 2
Aurora kinase A/Targeting protein for Xklp2
CHEMBL3883304
 IC50 8.21 8.21 6.2 1
A549
CHEMBL392
 EC50 7.68 7.68 21.0 1
Aurora kinase B
CHEMBL2185
 IC50 7.17 7.17 67.0 1
Hexose transporter 1
CHEMBL4697
 IC50 6.69 6.69 203.0 1
Solute carrier family 2, facilitated glucose transporter member 1
CHEMBL2535
 IC50 6.64 6.64 230.0 1
Glucose transporter
CHEMBL3431938
 IC50 6.62 6.62 239.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aurora kinase B/Inner centromere protein IC50 = 0.5012 nM 9.3 Inhibition of human recombinant aurora B/INCENP complex after 120 mins by IMAP f... 20335034
Aurora kinase B/Inner centromere protein IC50 = 0.51 nM 9.29 Inhibition of human recombinant aurora B/INCENP complex after 120 mins by IMAP f... 20335034
Aurora kinase A/Targeting protein for Xklp2 IC50 = 6.2 nM 8.21 Inhibition of human recombinant aurora A/TPX2 complex after 120 mins by IMAP flu... 20335034
A549 EC50 = 21.0 nM 7.68 Cytotoxicity against human A549 cells in presence of 10% human serum 20335034
Aurora kinase B IC50 = 67.0 nM 7.17 Inhibition of aurora B assessed as inhibition of histone H3 phosphorylation by E... 20335034
Hexose transporter 1 IC50 = 203.0 nM 6.69 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Solute carrier family 2, facilitated glucose transporter member 1 IC50 = 230.0 nM 6.64 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Glucose transporter IC50 = 239.0 nM 6.62 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -

Literature References

PubMed DOI Target Context # Activities
20335034 10.1016/j.bmcl.2010.02.091 A549 8
20485427 10.1038/nature09107 Plasmodium falciparum 4
20335034 10.1016/j.bmcl.2010.02.091 Aurora kinase B/Inner centromere protein 2
- 10.6019/CHEMBL3433997 Hexose transporter 1 2
- 10.6019/CHEMBL3433997 Glucose transporter 2
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 2
20485427 10.1038/nature09107 Unchecked 1
20485427 10.1038/nature09107 HepG2 1
20335034 10.1016/j.bmcl.2010.02.091 Aurora kinase A/Targeting protein for Xklp2 1
20335034 10.1016/j.bmcl.2010.02.091 Aurora kinase B 1

Data from ChEMBL 36 via Core Engine