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Compound Detail

CHEMBL3632719

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Cn1c(Nc2cccc(C(C)(C)C)c2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3632719
Phase Preclinical
Structure Type MOL
InChI Key SCUGTCMSRMQNNQ-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

506.5
MW (Da)
7.21
ALogP
6
HBA
2
HBD
80.7
PSA (Ų)
0.26
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25F3N6O
MW 506.53
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.21

Activity Summary

IC50 9 meas. best 9.0

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
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 7.7 7.7 20.0 1
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 7.26 7.09 55.0 2
Vascular endothelial growth factor receptor
CHEMBL2095227
 IC50 7.16 7.16 70.0 1
SK-MEL-28
CHEMBL614919
 IC50 6.92 6.92 120.0 1
Tyrosine-protein kinase Fyn
CHEMBL1841
 IC50 6.66 6.66 220.0 1
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 5.7 5.7 2000.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.0 5.0 10000.0 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
Mast/stem cell growth factor receptor Kit IC50 = 20.0 nM 7.7 Inhibition of c-KIT (unknown origin) 26396681
Serine/threonine-protein kinase B-raf IC50 = 55.0 nM 7.26 Inhibition of B-RAF V600E mutant (unknown origin) 26396681
Vascular endothelial growth factor receptor IC50 = 70.0 nM 7.16 Inhibition of VEGFR (unknown origin) 26396681
Serine/threonine-protein kinase B-raf IC50 = 120.0 nM 6.92 Inhibition of B-RAF V600E mutant in human SK-MEL-28 cells assessed as phosphoryl... 26396681
SK-MEL-28 IC50 = 120.0 nM 6.92 Antiproliferative activity against human SK-MEL-28 cells harboring B-RAF V600E m... 26396681
Tyrosine-protein kinase Fyn IC50 = 220.0 nM 6.66 Inhibition of FYN (unknown origin) 26396681
Tyrosine-protein kinase Lck IC50 = 2000.0 nM 5.7 Inhibition of LCK (unknown origin) 26396681
Cytochrome P450 3A4 IC50 = 10000.0 nM 5.0 Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate 26396681

Literature References

PubMed DOI Target Context # Activities
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 Cytochrome P450 3A4 1
26396681 10.1021/ml500526p SK-MEL-28 1

Data from ChEMBL 36 via Core Engine