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Compound Detail

CHEMBL2180602

TAFETINIB
Phase I
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Phase I
CCN(CC)CCNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2ccc(F)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2180602
Name TAFETINIB
Phase Phase I
Structure Type MOL
InChI Key KGSRYTUWXUESJK-FXBPSFAMSA-N

Known Names

SIM 010603 SIM-010603 Tafetinib
13
Targets
17
Activities
1
Assay Types
1
PK Parameters
20
Publications
3
Known Names
1
Indications

Molecular Properties

424.5
MW (Da)
3.73
ALogP
3
HBA
3
HBD
77.2
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -tinib

Extended Properties

Molecular Formula C24H29FN4O2
MW 424.52
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.05

Indications

Neoplasms

Activity Summary

IC50 17 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 1
CHEMBL1868
 IC50 8.89 8.89 1.3 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
 IC50 8.89 8.89 1.3 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 8.89 8.595 1.3 2
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 8.89 8.595 1.3 2
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 8.64 8.47 2.3 2
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 8.62 8.46 2.4 2
Unchecked
CHEMBL612545
 IC50 8.3 8.3 5.0 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 8.0 8.0 10.1 1
BXPC-3
CHEMBL614530
 IC50 6.28 6.28 520.0 1
HT-29
CHEMBL384
 IC50 5.92 5.92 1200.0 1
T-24
CHEMBL614774
 IC50 5.48 5.48 3310.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.21 5.21 6110.0 1
HepG2
CHEMBL395
 IC50 5.14 5.14 7270.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 90.0 % Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 1.3 nM 8.89 Inhibition of RET (unknown origin) 23999040
Vascular endothelial growth factor receptor 3 IC50 = 1.3 nM 8.89 Inhibition of VEGFR3 (unknown origin) 23999040
Vascular endothelial growth factor receptor 1 IC50 = 1.3 nM 8.89 Inhibition of VEGFR1 (unknown origin) 23999040
Receptor-type tyrosine-protein kinase FLT3 IC50 = 1.3 nM 8.89 Inhibition of FLT-3 (unknown origin) 23999040
Vascular endothelial growth factor receptor 2 IC50 = 2.3 nM 8.64 Inhibition of VEGFR2 (unknown origin) 23999040
Mast/stem cell growth factor receptor Kit IC50 = 2.4 nM 8.62 Inhibition of c-KIT (unknown origin) 23999040
Unchecked IC50 = 5.0 nM 8.3 Inhibition of PDGFR 23098265
Vascular endothelial growth factor receptor 2 IC50 = 5.0 nM 8.3 Inhibition of VEGFR2 23098265
Mast/stem cell growth factor receptor Kit IC50 = 5.0 nM 8.3 Inhibition of c-Kit 23098265
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 5.0 nM 8.3 Inhibition of RET 23098265
Receptor-type tyrosine-protein kinase FLT3 IC50 = 5.0 nM 8.3 Inhibition of FLT3 23098265
Platelet-derived growth factor receptor beta IC50 = 10.1 nM 8.0 Inhibition of PDGFR-beta (unknown origin) 23999040
BXPC-3 IC50 = 520.0 nM 6.28 Antiproliferative activity against human BxPC3 cells after 72 hrs by MTT assay 23999040
HT-29 IC50 = 1200.0 nM 5.92 Antiproliferative activity against human HT-29 cells after 72 hrs by MTT assay 23999040
T-24 IC50 = 3310.0 nM 5.48 Antiproliferative activity against human T24 cells after 72 hrs by MTT assay 23999040
NON-PROTEIN TARGET IC50 = 6110.0 nM 5.21 Antiproliferative activity against human BGC cells after 72 hrs by MTT assay 23999040
HepG2 IC50 = 7270.0 nM 5.14 Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay 23999040

Literature References

PubMed DOI Target Context # Activities
23999040 10.1016/j.bmcl.2013.08.037 BXPC-3 2
23999040 10.1016/j.bmcl.2013.08.037 HepG2 2
23999040 10.1016/j.bmcl.2013.08.037 HT-29 2
23999040 10.1016/j.bmcl.2013.08.037 SK-OV-3 1
23999040 10.1016/j.bmcl.2013.08.037 Vascular endothelial growth factor receptor 2 1
23999040 10.1016/j.bmcl.2013.08.037 Vascular endothelial growth factor receptor 1 1
23999040 10.1016/j.bmcl.2013.08.037 Vascular endothelial growth factor receptor 3 1
23999040 10.1016/j.bmcl.2013.08.037 Proto-oncogene tyrosine-protein kinase receptor Ret 1
23999040 10.1016/j.bmcl.2013.08.037 Receptor-type tyrosine-protein kinase FLT3 1
23999040 10.1016/j.bmcl.2013.08.037 Cynomolgus monkey 1
23999040 10.1016/j.bmcl.2013.08.037 A549 1
23999040 10.1016/j.bmcl.2013.08.037 MDA-MB-231 1
23098265 10.1021/jm301085w Receptor-type tyrosine-protein kinase FLT3 1
23999040 10.1016/j.bmcl.2013.08.037 SW-620 1
23999040 10.1016/j.bmcl.2013.08.037 Bel-7402 1
23999040 10.1016/j.bmcl.2013.08.037 BGC-823 1
23999040 10.1016/j.bmcl.2013.08.037 NCI-H526 1
23098265 10.1021/jm301085w Vascular endothelial growth factor receptor 2 1
23098265 10.1021/jm301085w Mast/stem cell growth factor receptor Kit 1
23098265 10.1021/jm301085w Unchecked 1

Data from ChEMBL 36 via Core Engine