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Compound Detail

CHEMBL1087218

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c1ccc(-c2nnc(Nc3ccc4c(c3)OCCO4)o2)c(NCc2ccncc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1087218
Phase Preclinical
Structure Type MOL
InChI Key IQVQCEHRAJVTIU-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

401.4
MW (Da)
4.26
ALogP
8
HBA
2
HBD
94.3
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 C22H19N5O3
MW 401.43
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.56

Activity Summary

EC50 5 meas. best 9.3
IC50 4 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Paracentrotus lividus
CHEMBL613240
 EC50 9.3 8.7667 0.5 3
A-431
CHEMBL614069
 EC50 8.05 8.05 9.0 1
A549
CHEMBL392
 IC50 7.82 7.82 15.0 1
A549
CHEMBL392
 EC50 7.35 7.35 44.5 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.96 6.82 110.0 2
Unchecked
CHEMBL612545
 IC50 5.96 5.96 1090.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Paracentrotus lividus EC50 = 0.5 nM 9.3 Antiproliferative activity against Paracentrotus lividus embryo assessed as clea... 20110137
Paracentrotus lividus EC50 = 2.0 nM 8.7 Antimitotic activity against Paracentrotus lividus embryo assessed as cleavage a... 20110137
Paracentrotus lividus EC50 = 5.0 nM 8.3 Cytotoxicity against Paracentrotus lividus embryo assessed as embryo spinning af... 20110137
A-431 EC50 = 9.0 nM 8.05 Cell cycle arrest in human A431 cells assessed as accumulation at G2/M phase aft... 24900236
A549 IC50 = 15.0 nM 7.82 Cytotoxicity against human A549 cells after 24 hrs by MTT assay 20110137
A549 EC50 = 44.5 nM 7.35 Cell cycle arrest in human A549 cells assessed as accumulation at G2/M phase aft... 20110137
Vascular endothelial growth factor receptor 2 IC50 = 110.0 nM 6.96 Inhibition of VEGFR2 expressed HEK293 cells 24900236
Vascular endothelial growth factor receptor 2 IC50 = 210.0 nM 6.68 Inhibition of VEGFR-2 kinase assessed as phosphorylated level of pGAT-biotin pep... 24900236
Unchecked IC50 = 1090.0 nM 5.96 Inhibition of bovine tubulin polymerization after 30 mins by turbidity assay 24900236

Literature References

PubMed DOI Target Context # Activities
24900236 10.1021/ml1001568 Mus musculus 6
20110137 10.1016/j.ejmech.2009.12.072 A549 4
20110137 10.1016/j.ejmech.2009.12.072 Paracentrotus lividus 3
20110137 10.1016/j.ejmech.2009.12.072 Unchecked 2
24900236 10.1021/ml1001568 Unchecked 2
24900236 10.1021/ml1001568 Vascular endothelial growth factor receptor 2 2
24900236 10.1021/ml1001568 A-431 1
24900236 10.1021/ml1001568 NON-PROTEIN TARGET 1
24900236 10.1021/ml1001568 Cyclin-dependent kinase 1 1
24900236 10.1021/ml1001568 Aurora kinase A 1
24900236 10.1021/ml1001568 Serine/threonine-protein kinase PLK1 1

Data from ChEMBL 36 via Core Engine