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Compound Detail

CHEMBL3823861

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CN(C)CC1CCN(CCn2nc(-c3cnc4[nH]ccc4c3)c3c(N)ncnc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3823861
Phase Preclinical
Structure Type MOL
InChI Key KUCNBQPAJZRQMJ-UHFFFAOYSA-N
13
Targets
18
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
2.23
ALogP
8
HBA
2
HBD
104.8
PSA (Ų)
0.49
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 C22H29N9
MW 419.54
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.19

Activity Summary

IC50 17 meas. best 7.92
EC50 1 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase Yes
CHEMBL2073
 IC50 7.92 7.59 12.0 2
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 7.57 7.415 27.0 2
Tyrosine-protein kinase Fyn
CHEMBL1841
 IC50 7.42 7.34 38.0 2
Tyrosine-protein kinase Lyn
CHEMBL3905
 IC50 7.26 7.26 55.0 1
Tyrosine-protein kinase Fgr
CHEMBL4454
 IC50 7.26 7.26 55.0 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 6.94 6.6 116.0 2
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 6.54 6.4 289.0 2
Tyrosine-protein kinase Blk
CHEMBL2250
 IC50 6.26 6.26 550.0 1
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 6.26 6.26 550.0 1
Tyrosine-protein kinase HCK
CHEMBL3234
 IC50 6.26 6.26 550.0 1
Tyrosine-protein kinase FRK
CHEMBL4223
 IC50 6.26 6.26 550.0 1
MCF7
CHEMBL387
 EC50 5.72 5.72 1900.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 5.07 5.07 8565.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase Yes IC50 = 12.0 nM 7.92 Inhibition of human YES using poly[Glu,Tyr]4:1 as substrate in presence of [gamm... 27115835
Proto-oncogene tyrosine-protein kinase Src IC50 = 27.0 nM 7.57 Inhibition of C-terminal His-tagged full length human SRC expressed in insect ce... 27115835
Tyrosine-protein kinase Fyn IC50 = 38.0 nM 7.42 Inhibition of human FYN using poly[Glu,Tyr]4:1 as substrate in presence of [gamm... 27115835
Tyrosine-protein kinase Fgr IC50 = 55.0 nM 7.26 Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... -
Tyrosine-protein kinase Fyn IC50 = 55.0 nM 7.26 Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... -
Tyrosine-protein kinase Lyn IC50 = 55.0 nM 7.26 Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 55.0 nM 7.26 Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... -
Tyrosine-protein kinase Yes IC50 = 55.0 nM 7.26 Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... -
Tyrosine-protein kinase ABL1 IC50 = 116.0 nM 6.94 Inhibition of human ABL using EAIYAAPFAKKK as substrate in presence of [gamma-33... 27115835
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 289.0 nM 6.54 Inhibition of human RET using poly[Glu,Tyr]4:1 as substrate in presence of [gamm... 27115835
Tyrosine-protein kinase ABL1 IC50 = 550.0 nM 6.26 Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... -
Tyrosine-protein kinase Blk IC50 = 550.0 nM 6.26 Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... -
Tyrosine-protein kinase FRK IC50 = 550.0 nM 6.26 Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... -
Tyrosine-protein kinase HCK IC50 = 550.0 nM 6.26 Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... -
Tyrosine-protein kinase Lck IC50 = 550.0 nM 6.26 Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 550.0 nM 6.26 Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... -
MCF7 EC50 = 1900.0 nM 5.72 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 27115835
Serine/threonine-protein kinase mTOR IC50 = 8565.0 nM 5.07 Inhibition of human mTOR using poly[Glu,Tyr]4:1 as substrate in presence of [gam... 27115835

Literature References

PubMed DOI Target Context # Activities
27115835 10.1021/acs.jmedchem.6b00065 MCF7 3
27115835 10.1021/acs.jmedchem.6b00065 Tyrosine-protein kinase ABL1 1
27115835 10.1021/acs.jmedchem.6b00065 Tyrosine-protein kinase Fyn 1
27115835 10.1021/acs.jmedchem.6b00065 Mast/stem cell growth factor receptor Kit 1
27115835 10.1021/acs.jmedchem.6b00065 Serine/threonine-protein kinase mTOR 1
27115835 10.1021/acs.jmedchem.6b00065 Platelet-derived growth factor receptor alpha 1
27115835 10.1021/acs.jmedchem.6b00065 Proto-oncogene tyrosine-protein kinase receptor Ret 1
27115835 10.1021/acs.jmedchem.6b00065 Proto-oncogene tyrosine-protein kinase Src 1
27115835 10.1021/acs.jmedchem.6b00065 Tyrosine-protein kinase Yes 1
27115835 10.1021/acs.jmedchem.6b00065 Unchecked 1
27115835 10.1021/acs.jmedchem.6b00065 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine