Compound Detail

CHEMBL56983

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CCN(CC)CCCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)Nc3ccccc3)nc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL56983
Phase	Preclinical
Structure Type	MOL
InChI Key	LYJIVFCOOJRVBF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

552.5

MW (Da)

7.18

ALogP

HBA

HBD

95.1

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 8.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proto-oncogene tyrosine-protein kinase Src CHEMBL3655	IC50	8.12	8.12	7.5	1
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	6.96	6.96	110.0	1
Platelet-derived growth factor receptor beta CHEMBL2749	IC50	6.35	6.35	450.0	1
HT-29 CHEMBL384	IC50	6.1	6.1	800.0	1
Epidermal growth factor receptor CHEMBL203	IC50	6.0	6.0	1000.0	1
Platelet-derived growth factor receptor (PDGFr) CHEMBL2111344	IC50	5.92	5.92	1200.0	1
SW-620 CHEMBL612262	IC50	5.58	5.58	2600.0	1
HCT-8 CHEMBL613510	IC50	5.5	5.5	3200.0	1
Unchecked CHEMBL612545	IC50	5.3	5.3	5000.0	1
C6 CHEMBL614657	IC50	5.09	5.09	8100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Proto-oncogene tyrosine-protein kinase Src	IC50	=	7.5	nM	8.12	Ability to prevent phosphorylation of avian c-Src TK	11384237
Fibroblast growth factor receptor 1	IC50	=	110.0	nM	6.96	Ability to prevent phosphorylation of human fibroblast growth factor receptor 1	11384237
Platelet-derived growth factor receptor beta	IC50	=	450.0	nM	6.35	Ability to prevent phosphorylation of isolated mouse PDGF receptor beta	11384237
HT-29	IC50	=	800.0	nM	6.1	Inhibition of human colon carcinoma HT-29 cell proliferation	11384237
Epidermal growth factor receptor	IC50	=	1000.0	nM	6.0	Inhibition of epidermal growth factor receptor	11384237
Platelet-derived growth factor receptor (PDGFr)	IC50	=	1200.0	nM	5.92	Inhibition of PDGF receptor autophosphorylation in rat aortic vascular smooth mu...	11384237
SW-620	IC50	=	2600.0	nM	5.58	Inhibition of human colon carcinoma SW-620 cell proliferation	11384237
HCT-8	IC50	=	3200.0	nM	5.5	Inhibition of human colon carcinoma HCT-8 cell proliferation	11384237
Unchecked	IC50	=	5000.0	nM	5.3	Inhibition of MEK1/ERK (MAP Kinase kinase) in cascade assay	11384237
C6	IC50	=	8100.0	nM	5.09	Inhibition of C-6 rat glioma cell proliferation	11384237

PubMed	DOI	Target Context	# Activities
11384237	10.1021/jm0004291	Platelet-derived growth factor receptor beta	1
11384237	10.1021/jm0004291	Fibroblast growth factor receptor 1	1
11384237	10.1021/jm0004291	Proto-oncogene tyrosine-protein kinase Src	1
11384237	10.1021/jm0004291	Epidermal growth factor receptor	1
11384237	10.1021/jm0004291	Unchecked	1
11384237	10.1021/jm0004291	Insulin receptor	1
11384237	10.1021/jm0004291	Cyclin-dependent kinase 4	1
11384237	10.1021/jm0004291	Protein kinase C (PKC)	1
11384237	10.1021/jm0004291	Platelet-derived growth factor receptor (PDGFr)	1
11384237	10.1021/jm0004291	HCT-8	1
11384237	10.1021/jm0004291	SW-620	1
11384237	10.1021/jm0004291	HT-29	1
11384237	10.1021/jm0004291	C6	1

Data from ChEMBL 36 via Core Engine