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Compound Detail

CHEMBL2047247

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Nc1nc2c(c(Nc3ccc(Cl)cc3)n1)-c1ccccc1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2047247
Phase Preclinical
Structure Type MOL
InChI Key PUNTVOFUMRATBV-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

308.8
MW (Da)
4.03
ALogP
4
HBA
2
HBD
63.8
PSA (Ų)
0.59
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 C17H13ClN4
MW 308.77
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.69

Activity Summary

IC50 6 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 6.1 6.1 800.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.09 6.09 820.0 1
A-431
CHEMBL614069
 IC50 5.01 5.01 9700.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 4.58 4.58 26000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Platelet-derived growth factor receptor beta IC50 = 800.0 nM 6.1 Inhibition of PDGFRbeta in human SF539 cells pretreated for 60 mins measured aft... 22739090
Platelet-derived growth factor receptor beta IC50 = 800.0 nM 6.1 Inhibition Assay: Inhibition of various kinase enzyme. -
NON-PROTEIN TARGET IC50 = 820.0 nM 6.09 Antiangiogenic activity in VEGF/bFGF-stimulated chicken embryo after 48 hrs by C... 22739090
A-431 IC50 = 9700.0 nM 5.01 Antiproliferative activity against human A431 cells after 48 hrs by CYQUANT assa... 22739090
Epidermal growth factor receptor IC50 = 26000.0 nM 4.58 Inhibition of EGFR in human A431 cells pretreated for 60 mins measured after 1 h... 22739090
Epidermal growth factor receptor IC50 = 26000.0 nM 4.58 Inhibition Assay: Inhibition of various kinase enzyme. -

Literature References

PubMed DOI Target Context # Activities
22739090 10.1016/j.bmc.2012.05.068 Platelet-derived growth factor receptor beta 4
22739090 10.1016/j.bmc.2012.05.068 SR 3
22739090 10.1016/j.bmc.2012.05.068 B16-F10 3
22739090 10.1016/j.bmc.2012.05.068 NON-PROTEIN TARGET 3
22739090 10.1016/j.bmc.2012.05.068 K562 3
22739090 10.1016/j.bmc.2012.05.068 MOLT-4 3
22739090 10.1016/j.bmc.2012.05.068 CCRF-CEM 3
22739090 10.1016/j.bmc.2012.05.068 Dihydrofolate reductase 2
22739090 10.1016/j.bmc.2012.05.068 Bifunctional dihydrofolate reductase-thymidylate synthase 2
22739090 10.1016/j.bmc.2012.05.068 Mus musculus 2
22739090 10.1016/j.bmc.2012.05.068 TK-10 1
22739090 10.1016/j.bmc.2012.05.068 786-0 1
22739090 10.1016/j.bmc.2012.05.068 A498 1
22739090 10.1016/j.bmc.2012.05.068 CAKI-1 1
22739090 10.1016/j.bmc.2012.05.068 RXF 393 1
22739090 10.1016/j.bmc.2012.05.068 SN12C 1
22739090 10.1016/j.bmc.2012.05.068 UO-31 1
22739090 10.1016/j.bmc.2012.05.068 MCF7 1
22739090 10.1016/j.bmc.2012.05.068 MDA-MB-435 1
22739090 10.1016/j.bmc.2012.05.068 BT-549 1

Data from ChEMBL 36 via Core Engine