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Compound Detail

CHEMBL3335371

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CC(=O)Nc1cc(Oc2ccc3c(c2)nc(Nc2cccc(C(C)(C)C)c2)n3C)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3335371
Phase Preclinical
Structure Type MOL
InChI Key WSBZFFNSBMBYQA-UHFFFAOYSA-N
8
Targets
11
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

429.5
MW (Da)
5.76
ALogP
6
HBA
2
HBD
81.1
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27N5O2
MW 429.52
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.36

Activity Summary

IC50 10 meas. best 9.0
EC50 1 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 9.0 9.0 1.0 1
Tyrosine-protein kinase Fyn
CHEMBL1841
 IC50 8.7 8.7 2.0 1
Vascular endothelial growth factor receptor
CHEMBL2095227
 IC50 8.7 8.7 2.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 8.7 8.7 2.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 8.52 8.52 3.0 1
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 8.52 8.52 3.0 1
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 8.52 8.1333 3.0 3
Serine/threonine-protein kinase B-raf
CHEMBL5145
 EC50 7.4 7.4 40.0 1
SK-MEL-28
CHEMBL614919
 IC50 6.75 6.75 180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Platelet-derived growth factor receptor beta IC50 = 1.0 nM 9.0 Inhibition of PDGFRbeta (unknown origin) 26396681
Proto-oncogene tyrosine-protein kinase Src IC50 = 2.0 nM 8.7 Inhibition of SRC (unknown origin) 26396681
Tyrosine-protein kinase Fyn IC50 = 2.0 nM 8.7 Inhibition of FYN (unknown origin) 26396681
Vascular endothelial growth factor receptor IC50 = 2.0 nM 8.7 Inhibition of VEGFR (unknown origin) 26396681
Serine/threonine-protein kinase B-raf IC50 = 3.0 nM 8.52 Inhibition of BRAF V600E mutant (unknown origin) 25221654
Tyrosine-protein kinase Lck IC50 = 3.0 nM 8.52 Inhibition of LCK (unknown origin) 26396681
Mast/stem cell growth factor receptor Kit IC50 = 3.0 nM 8.52 Inhibition of c-KIT (unknown origin) 26396681
Serine/threonine-protein kinase B-raf IC50 = 3.0 nM 8.52 Inhibition of B-RAF V600E mutant (unknown origin) 26396681
Serine/threonine-protein kinase B-raf EC50 = 40.0 nM 7.4 Inhibition of BRAF (unknown origin)-mediated ERK phosphorylation by cell-based a... 25221654
Serine/threonine-protein kinase B-raf IC50 = 44.0 nM 7.36 Inhibition of B-RAF V600E mutant in human SK-MEL-28 cells assessed as phosphoryl... 26396681
SK-MEL-28 IC50 = 180.0 nM 6.75 Antiproliferative activity against human SK-MEL-28 cells harboring B-RAF V600E m... 26396681

Literature References

PubMed DOI Target Context # Activities
25221654 10.1021/ml5002272 Serine/threonine-protein kinase B-raf 2
26396681 10.1021/ml500526p Serine/threonine-protein kinase B-raf 2
26396681 10.1021/ml500526p Proto-oncogene tyrosine-protein kinase Src 1
26396681 10.1021/ml500526p Tyrosine-protein kinase Fyn 1
26396681 10.1021/ml500526p Tyrosine-protein kinase Lck 1
26396681 10.1021/ml500526p Platelet-derived growth factor receptor beta 1
26396681 10.1021/ml500526p Mast/stem cell growth factor receptor Kit 1
26396681 10.1021/ml500526p Vascular endothelial growth factor receptor 1
26396681 10.1021/ml500526p SK-MEL-28 1

Data from ChEMBL 36 via Core Engine