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Compound Detail

CHEMBL3818247

DALMELITINIB
🧪 Phase II
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🧪 Phase II
CN1C(=O)COc2c1cnc1ccc(Sc3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3818247
Name DALMELITINIB
Phase Phase II
Structure Type MOL
InChI Key MFEXYTURXUZOID-UHFFFAOYSA-N

Known Names

Dalmelitinib
9
Targets
14
Activities
1
Assay Types
0
PK Parameters
20
Publications
1
Known Names
1
Indications

Molecular Properties

461.5
MW (Da)
3.32
ALogP
9
HBA
0
HBD
90.4
PSA (Ų)
0.41
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -tinib

Extended Properties

Molecular Formula C22H16FN7O2S
MW 461.48
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.80

Indications

Neoplasms

Activity Summary

IC50 14 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 9.15 8.845 0.7 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.7 8.154 2.0 5
NCI-H1993
CHEMBL1075527
 IC50 7.85 7.85 14.0 1
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
 IC50 5.55 5.55 2829.0 1
Tyrosine-protein kinase receptor UFO
CHEMBL4895
 IC50 5.06 5.06 8690.0 1
Tyrosine-protein kinase Fyn
CHEMBL1841
 IC50 4.95 4.95 11161.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 4.81 4.81 15453.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 4.79 4.79 16184.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 4.68 4.68 21052.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatocyte growth factor receptor IC50 = 0.7 nM 9.15 Inhibition of c-Met (unknown origin) incubated for 1 hr by spectrophotometric an... 27288183
NON-PROTEIN TARGET IC50 = 2.0 nM 8.7 Cytotoxicity against human SNU5 cells assessed as reduction in cell survival inc... 27288183
Hepatocyte growth factor receptor IC50 = 2.9 nM 8.54 Inhibition Assay: Experimental Purpose: The purpose is to study the effect of th... -
NON-PROTEIN TARGET IC50 = 6.0 nM 8.22 Cytotoxicity against human MHCC97H cells assessed as reduction in cell survival ... 27288183
NON-PROTEIN TARGET IC50 = 6.0 nM 8.22 Cytotoxicity against human MKN45 cells assessed as reduction in cell survival in... 27288183
NON-PROTEIN TARGET IC50 = 7.0 nM 8.15 Cytotoxicity against human MHCC97L cells assessed as reduction in cell survival ... 27288183
NCI-H1993 IC50 = 14.0 nM 7.85 Cytotoxicity against human NCI-H1993 cells assessed as reduction in cell surviva... 27288183
NON-PROTEIN TARGET IC50 = 33.0 nM 7.48 Cytotoxicity against human HCCLM3 cells assessed as reduction in cell survival i... 27288183
Proto-oncogene tyrosine-protein kinase ROS IC50 = 2829.0 nM 5.55 Inhibition of ROS (unknown origin) incubated for 1 hr by spectrophotometric anal... 27288183
Tyrosine-protein kinase receptor UFO IC50 = 8690.0 nM 5.06 Inhibition of AXL (unknown origin) incubated for 1 hr by spectrophotometric anal... 27288183
Tyrosine-protein kinase Fyn IC50 = 11161.0 nM 4.95 Inhibition of FYN (unknown origin) incubated for 1 hr by spectrophotometric anal... 27288183
Proto-oncogene tyrosine-protein kinase Src IC50 = 15453.0 nM 4.81 Inhibition of SRC (unknown origin) incubated for 1 hr by spectrophotometric anal... 27288183
Glycogen synthase kinase-3 beta IC50 = 16184.0 nM 4.79 Inhibition of GSK3beta (unknown origin) incubated for 1 hr by spectrophotometric... 27288183
Tyrosine-protein kinase JAK2 IC50 = 21052.0 nM 4.68 Inhibition of JAK2 (unknown origin) incubated for 1 hr by spectrophotometric ana... 27288183

Literature References

PubMed DOI Target Context # Activities
27288183 10.1016/j.bmc.2016.05.057 NON-PROTEIN TARGET 6
27288183 10.1016/j.bmc.2016.05.057 Epidermal growth factor receptor 4
27288183 10.1016/j.bmc.2016.05.057 cAMP-dependent protein kinase catalytic subunit alpha 1
27288183 10.1016/j.bmc.2016.05.057 Hepatocyte growth factor receptor 1
27288183 10.1016/j.bmc.2016.05.057 Ephrin type-B receptor 1 1
27288183 10.1016/j.bmc.2016.05.057 Ephrin type-A receptor 1 1
27288183 10.1016/j.bmc.2016.05.057 Ephrin type-A receptor 2 1
27288183 10.1016/j.bmc.2016.05.057 Mast/stem cell growth factor receptor Kit 1
27288183 10.1016/j.bmc.2016.05.057 Cyclin-dependent kinase 2 1
27288183 10.1016/j.bmc.2016.05.057 Tyrosine-protein kinase BTK 1
27288183 10.1016/j.bmc.2016.05.057 Protein-tyrosine kinase 6 1
27288183 10.1016/j.bmc.2016.05.057 Tyrosine-protein kinase receptor UFO 1
27288183 10.1016/j.bmc.2016.05.057 Aurora kinase A 1
27288183 10.1016/j.bmc.2016.05.057 Tyrosine-protein kinase ABL2 1
27288183 10.1016/j.bmc.2016.05.057 ALK tyrosine kinase receptor 1
27288183 10.1016/j.bmc.2016.05.057 RAC-alpha serine/threonine-protein kinase 1
27288183 10.1016/j.bmc.2016.05.057 Tyrosine-protein kinase ABL1 1
27288183 10.1016/j.bmc.2016.05.057 A549 1
27288183 10.1016/j.bmc.2016.05.057 NCI-H1975 1
27288183 10.1016/j.bmc.2016.05.057 NCI-N87 1

Data from ChEMBL 36 via Core Engine