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Compound Detail

CHEMBL3822591

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Cc1ccc(-c2nn(CCN3CCC(CCN(C)C)CC3)c3ncnc(N)c23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3822591
Phase Preclinical
Structure Type MOL
InChI Key CDBACQLZGUZJLV-UHFFFAOYSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

407.6
MW (Da)
3.05
ALogP
7
HBA
1
HBD
76.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H33N7
MW 407.57
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.29

Activity Summary

IC50 6 meas. best 6.26
EC50 1 meas. best 4.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase Yes
CHEMBL2073
 IC50 6.26 6.21 550.0 2
Tyrosine-protein kinase Fgr
CHEMBL4454
 IC50 6.26 6.26 550.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 5.98 5.98 1040.0 1
Tyrosine-protein kinase Fyn
CHEMBL1841
 IC50 5.71 5.71 1964.0 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 5.14 5.14 7249.0 1
MCF7
CHEMBL387
 EC50 4.91 4.91 12440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase Fgr IC50 = 550.0 nM 6.26 Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... -
Tyrosine-protein kinase Yes IC50 = 550.0 nM 6.26 Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... -
Tyrosine-protein kinase Yes IC50 = 696.0 nM 6.16 Inhibition of human YES using poly[Glu,Tyr]4:1 as substrate in presence of [gamm... 27115835
Proto-oncogene tyrosine-protein kinase Src IC50 = 1040.0 nM 5.98 Inhibition of C-terminal His-tagged full length human SRC expressed in insect ce... 27115835
Tyrosine-protein kinase Fyn IC50 = 1964.0 nM 5.71 Inhibition of human FYN using poly[Glu,Tyr]4:1 as substrate in presence of [gamm... 27115835
Tyrosine-protein kinase ABL1 IC50 = 7249.0 nM 5.14 Inhibition of human ABL using EAIYAAPFAKKK as substrate in presence of [gamma-33... 27115835
MCF7 EC50 = 12440.0 nM 4.91 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 27115835

Literature References

PubMed DOI Target Context # Activities
27115835 10.1021/acs.jmedchem.6b00065 MCF7 2
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

Data from ChEMBL 36 via Core Engine