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Compound Detail

CHEMBL4213003

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CNc1ncc2c(-c3ccc(N4CCNCC4)nc3)nn(CC3CCCC3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4213003
Phase Preclinical
Structure Type MOL
InChI Key MMJWZGGVKOHMPQ-UHFFFAOYSA-N
11
Targets
11
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

392.5
MW (Da)
2.53
ALogP
8
HBA
2
HBD
83.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28N8
MW 392.51
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.66

Activity Summary

IC50 9 meas. best 7.7
EC50 2 meas. best 6.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 7.7 7.7 20.0 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 7.3 7.3 50.0 1
Tyrosine-protein kinase receptor UFO
CHEMBL4895
 IC50 6.92 6.92 120.0 1
Aurora kinase A
CHEMBL4722
 IC50 6.8 6.8 160.0 1
Tyrosine-protein kinase Mer
CHEMBL5331
 IC50 6.19 6.19 640.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.16 6.16 690.0 1
Unchecked
CHEMBL612545
 EC50 6.08 6.08 830.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 5.96 5.96 1100.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 5.96 5.96 1100.0 1
BT-474
CHEMBL614529
 EC50 5.79 5.79 1640.0 1
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-type tyrosine-protein kinase FLT3 IC50 = 20.0 nM 7.7 Inhibition of wild-type human partial length FLT3 (V592 to Y969 residues) expres... 29466002
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 50.0 nM 7.3 Inhibition of wild-type human partial length RET (E713 to D1014 residues) expres... 29466002
Tyrosine-protein kinase receptor UFO IC50 = 120.0 nM 6.92 Inhibition of wild-type human partial length AXL (R497 to Y821 residues) express... 29466002
Aurora kinase A IC50 = 160.0 nM 6.8 Inhibition of human partial length Aurora A (E122 to K401 residues) expressed in... 29466002
Tyrosine-protein kinase Mer IC50 = 640.0 nM 6.19 Inhibition of wild-type human partial length MER (R557 to L884 residues) express... 29466002
Vascular endothelial growth factor receptor 2 IC50 = 690.0 nM 6.16 Inhibition of wild-type human partial length VEGFR2 (R787 to P1253 residues) exp... 29466002
Unchecked EC50 = 830.0 nM 6.08 Antiproliferative activity against mouse AXL-positive Breast cancer cells after ... 29466002
Proto-oncogene tyrosine-protein kinase Src IC50 = 1100.0 nM 5.96 Inhibition of wild-type human partial length SRC (L240 to L536 residues) express... 29466002
Mast/stem cell growth factor receptor Kit IC50 = 1100.0 nM 5.96 Inhibition of wild-type human partial length KIT (I571 to D952 residues) express... 29466002
BT-474 EC50 = 1640.0 nM 5.79 Antiproliferative activity against human AXL-negative BT474 cells after 5 days b... 29466002
Hepatocyte growth factor receptor IC50 = 2100.0 nM 5.68 Inhibition of wild-type human partial length MET (D1010 to S1367 residues) expre... 29466002

Literature References

PubMed DOI Target Context # Activities
29466002 10.1021/acs.jmedchem.7b01605 Unchecked 2
29466002 10.1021/acs.jmedchem.7b01605 Tyrosine-protein kinase receptor TYRO3 1
29466002 10.1021/acs.jmedchem.7b01605 Proto-oncogene tyrosine-protein kinase receptor Ret 1
29466002 10.1021/acs.jmedchem.7b01605 Serine/threonine-protein kinase mTOR 1
29466002 10.1021/acs.jmedchem.7b01605 Vascular endothelial growth factor receptor 2 1
29466002 10.1021/acs.jmedchem.7b01605 Receptor-type tyrosine-protein kinase FLT3 1
29466002 10.1021/acs.jmedchem.7b01605 Proto-oncogene tyrosine-protein kinase Src 1
29466002 10.1021/acs.jmedchem.7b01605 Hepatocyte growth factor receptor 1
29466002 10.1021/acs.jmedchem.7b01605 Tyrosine-protein kinase Mer 1
29466002 10.1021/acs.jmedchem.7b01605 Mast/stem cell growth factor receptor Kit 1
29466002 10.1021/acs.jmedchem.7b01605 Tyrosine-protein kinase receptor UFO 1
29466002 10.1021/acs.jmedchem.7b01605 Aurora kinase A 1
29466002 10.1021/acs.jmedchem.7b01605 RAC-alpha serine/threonine-protein kinase 1
29466002 10.1021/acs.jmedchem.7b01605 BT-474 1

Data from ChEMBL 36 via Core Engine