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Compound Detail

CHEMBL3237180

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Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(C(=O)O)cc3)n2)n[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3237180
Phase Preclinical
Structure Type MOL
InChI Key OSTJBRYXROABFJ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
2.45
ALogP
8
HBA
4
HBD
122.3
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N8O2
MW 408.47
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.55

Activity Summary

IC50 3 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aurora kinase A
CHEMBL4722
 IC50 7.5 7.5 32.0 1
A549
CHEMBL392
 IC50 4.71 4.71 19700.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.41 4.41 39300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aurora kinase A IC50 = 32.0 nM 7.5 Inhibition of Aurora A (unknown origin) using FAM-labeled peptide as substrate p... 24681066
A549 IC50 = 19700.0 nM 4.71 Antiproliferative activity against human A549 cells assessed as cell viability a... 24681066
NON-PROTEIN TARGET IC50 = 39300.0 nM 4.41 Antiproliferative activity against human PANC1 cells assessed as cell viability ... 24681066

Literature References

PubMed DOI Target Context # Activities
24681066 10.1016/j.ejmech.2014.03.027 NON-PROTEIN TARGET 3
24681066 10.1016/j.ejmech.2014.03.027 A-431 1
24681066 10.1016/j.ejmech.2014.03.027 DU-145 1
24681066 10.1016/j.ejmech.2014.03.027 PC-3 1
24681066 10.1016/j.ejmech.2014.03.027 HeLa 1
24681066 10.1016/j.ejmech.2014.03.027 NCI-N87 1
24681066 10.1016/j.ejmech.2014.03.027 HCT-116 1
24681066 10.1016/j.ejmech.2014.03.027 Aurora kinase A 1
24681066 10.1016/j.ejmech.2014.03.027 HL-60 1
24681066 10.1016/j.ejmech.2014.03.027 K562 1
24681066 10.1016/j.ejmech.2014.03.027 U-937 1
24681066 10.1016/j.ejmech.2014.03.027 MCF7 1
24681066 10.1016/j.ejmech.2014.03.027 MDA-MB-231 1
24681066 10.1016/j.ejmech.2014.03.027 A549 1

Data from ChEMBL 36 via Core Engine