Compound Detail

CHEMBL3823711

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COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NC(=O)NC(C)(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3823711
Phase	Preclinical
Structure Type	MOL
InChI Key	KZRDVFBPXXGSPD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

509.7

MW (Da)

3.03

ALogP

HBA

HBD

126.5

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C26H39N9O2
MW	509.66
Aromatic Rings	3
Heavy Atoms	37
NP-Likeness	-1.57

Activity Summary

IC50 11 meas. best 7.26

EC50 1 meas. best 4.82

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase Yes CHEMBL2073	IC50	7.26	7.26	55.0	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	7.26	7.26	55.0	1
Tyrosine-protein kinase Fgr CHEMBL4454	IC50	7.26	7.26	55.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	6.71	6.485	194.0	2
Tyrosine-protein kinase Fyn CHEMBL1841	IC50	6.26	6.26	550.0	1
Tyrosine-protein kinase Blk CHEMBL2250	IC50	6.26	6.26	550.0	1
Tyrosine-protein kinase HCK CHEMBL3234	IC50	6.26	6.26	550.0	1
Tyrosine-protein kinase Lyn CHEMBL3905	IC50	6.26	6.26	550.0	1
Protein-tyrosine kinase 6 CHEMBL4601	IC50	6.26	6.26	550.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	5.03	5.03	9440.0	1
MDA-MB-231 CHEMBL400	EC50	4.82	4.82	15230.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
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 Lck	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 ...	-
Proto-oncogene tyrosine-protein kinase Src	IC50	=	194.0	nM	6.71	Inhibition of C-terminal His-tagged full length human SRC expressed in insect ce...	27115835
Tyrosine-protein kinase Blk	IC50	=	550.0	nM	6.26	Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ...	-
Protein-tyrosine kinase 6	IC50	=	550.0	nM	6.26	Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ...	-
Tyrosine-protein kinase Fyn	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 Lyn	IC50	=	550.0	nM	6.26	Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ...	-
Proto-oncogene tyrosine-protein kinase Src	IC50	=	550.0	nM	6.26	Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ...	-
Tyrosine-protein kinase ABL1	IC50	=	9440.0	nM	5.03	Inhibition of human ABL using EAIYAAPFAKKK as substrate in presence of [gamma-33...	27115835
MDA-MB-231	EC50	=	15230.0	nM	4.82	Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ...	27115835

Literature References

PubMed	DOI	Target Context	# Activities
27115835	10.1021/acs.jmedchem.6b00065	Tyrosine-protein kinase ABL1	1
27115835	10.1021/acs.jmedchem.6b00065	Proto-oncogene tyrosine-protein kinase Src	1
27115835	10.1021/acs.jmedchem.6b00065	MDA-MB-231	1

Data from ChEMBL 36 via Core Engine