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Compound Detail

CHEMBL3426891

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CN1CCN(c2ccc(Nc3ncc(Cl)c(NC[C@H]4CCCO4)n3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3426891
Phase Preclinical
Structure Type MOL
InChI Key MMJSYUQCKWEFRW-QGZVFWFLSA-N
12
Targets
13
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

402.9
MW (Da)
3.22
ALogP
7
HBA
2
HBD
65.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H27ClN6O
MW 402.93
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.52

Activity Summary

IC50 13 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 8.3 8.3 5.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.22 8.22 6.0 1
Activated CDC42 kinase 1
CHEMBL4599
 IC50 7.25 7.245 56.0 2
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
 IC50 6.91 6.91 124.0 1
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 6.87 6.87 136.0 1
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 6.84 6.84 143.0 1
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 6.81 6.81 154.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 6.8 6.8 160.0 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 6.69 6.69 206.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 6.36 6.36 438.0 1
LNCaP
CHEMBL612518
 IC50 5.75 5.75 1800.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.7 5.7 2000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 6.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Non-receptor tyrosine-protein kinase TYK2 IC50 = 5.0 nM 8.3 Inhibition of human TYK2 using KKSRGDYMTMQIG peptide substrate by 33P Hotspot as... 25699576
Tyrosine-protein kinase JAK2 IC50 = 6.0 nM 8.22 Inhibition of human JAK2 using poly[Glu:Tyr] (4:1) peptide substrate by 33P Hots... 25699576
Activated CDC42 kinase 1 IC50 = 56.0 nM 7.25 Inhibition of ACK1 kinase (unknown origin) 25699576
Activated CDC42 kinase 1 IC50 = 58.0 nM 7.24 Inhibition of ACK1 (unknown origin) 38323982
Proto-oncogene tyrosine-protein kinase ROS IC50 = 124.0 nM 6.91 Inhibition of human ROS/ROS1 using KKKSPGEYVNIEFG peptide substrate by 33P Hotsp... 25699576
Tyrosine-protein kinase Lck IC50 = 136.0 nM 6.87 Inhibition of human LCK using peptide poly[Glu:Tyr] (4:1) substrate by 33P Hotsp... 25699576
ALK tyrosine kinase receptor IC50 = 143.0 nM 6.84 Inhibition of human ALK using poly[Glu:Tyr] (4:1) peptide substrate by 33P Hotsp... 25699576
Serine/threonine-protein kinase Chk1 IC50 = 154.0 nM 6.81 Inhibition of human CHK1 using KKKVSRSGLYRSPSMPENLNRPR peptide substrate by 33P ... 25699576
Fibroblast growth factor receptor 1 IC50 = 160.0 nM 6.8 Inhibition of human FGFR1 using KKKSPGEYVNIEFG peptide substrate by 33P Hotspot ... 25699576
Tyrosine-protein kinase ABL1 IC50 = 206.0 nM 6.69 Inhibition of human ABL1 using EAIYAAPFAKKK peptide substrate by 33P Hotspot ass... 25699576
Proto-oncogene tyrosine-protein kinase Src IC50 = 438.0 nM 6.36 Inhibition of human c-Src using poly[Glu:Tyr] (4:1) peptide substrate by 33P Hot... 25699576
LNCaP IC50 = 1800.0 nM 5.75 Anticancer activity against human LNCAP cells assessed as inhibition of cell gro... 25699576
NON-PROTEIN TARGET IC50 = 2000.0 nM 5.7 Anticancer activity against human VCaP cells assessed as inhibition of cell grow... 25699576

Literature References

PubMed DOI Target Context # Activities
25699576 10.1021/jm501929n Activated CDC42 kinase 1 3
25699576 10.1021/jm501929n Tyrosine-protein kinase Lck 2
25699576 10.1021/jm501929n Tyrosine-protein kinase ABL1 2
25699576 10.1021/jm501929n Tyrosine-protein kinase JAK2 2
25699576 10.1021/jm501929n Proto-oncogene tyrosine-protein kinase ROS 2
25699576 10.1021/jm501929n Proto-oncogene tyrosine-protein kinase Src 2
25699576 10.1021/jm501929n Fibroblast growth factor receptor 1 2
25699576 10.1021/jm501929n Non-receptor tyrosine-protein kinase TYK2 2
25699576 10.1021/jm501929n Serine/threonine-protein kinase Chk1 2
25699576 10.1021/jm501929n ALK tyrosine kinase receptor 2
25699576 10.1021/jm501929n Mitogen-activated protein kinase kinase kinase 8 1
25699576 10.1021/jm501929n Epidermal growth factor receptor 1
25699576 10.1021/jm501929n Ephrin type-A receptor 2 1
25699576 10.1021/jm501929n Receptor tyrosine-protein kinase erbB-2 1
25699576 10.1021/jm501929n Mitogen-activated protein kinase 3 1
25699576 10.1021/jm501929n Hepatocyte growth factor receptor 1
25699576 10.1021/jm501929n Tyrosine-protein kinase FRK 1
25699576 10.1021/jm501929n Tyrosine-protein kinase BTK 1
25699576 10.1021/jm501929n Inhibitor of nuclear factor kappa-B kinase subunit alpha 1
25699576 10.1021/jm501929n Tyrosine-protein kinase receptor UFO 1

Data from ChEMBL 36 via Core Engine