Compound Detail

CHEMBL3735648

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CC1(C)c2cc(C3CCN(CC4CCOCC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3735648
Phase	Preclinical
Structure Type	MOL
InChI Key	VWCZORWQNKCYGE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

467.6

MW (Da)

5.52

ALogP

HBA

HBD

69.1

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C30H33N3O2
MW	467.61
Aromatic Rings	3
Heavy Atoms	35
NP-Likeness	-0.20

Activity Summary

IC50 38 meas. best 8.8

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	8.8	8.39	1.6	4
ALK tyrosine kinase receptor CHEMBL4247	IC50	8.47	8.1918	3.4	11
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.75	7.3514	17.9	7
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	7.56	7.56	27.8	1
Leukocyte tyrosine kinase receptor CHEMBL5627	IC50	7.37	7.37	43.1	1
Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET CHEMBL3430904	IC50	7.36	7.36	43.6	2
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	7.19	7.19	64.2	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	IC50	7.14	7.14	71.9	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	7.12	7.12	75.4	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	7.07	7.07	85.7	1
Macrophage-stimulating protein receptor CHEMBL2689	IC50	7.03	7.03	93.4	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.98	6.98	104.0	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	IC50	6.8	6.8	159.0	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	IC50	6.77	6.77	170.0	1
Receptor tyrosine-protein kinase erbB-4 CHEMBL3009	IC50	6.67	6.67	213.0	1
Epidermal growth factor receptor CHEMBL203	IC50	6.46	6.46	350.0	1
Platelet-derived growth factor receptor alpha CHEMBL2007	IC50	6.4	6.4	402.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.58	5.58	2650.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	7286.0	ng.hr.mL-1	Rattus norvegicus
CL	14.17	mL.min-1.kg-1	Rattus norvegicus
Cmax	750.63	nM	Rattus norvegicus
F	67.1	%	Rattus norvegicus
T1/2	15.78	hr	Rattus norvegicus
Tmax	4.5	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	1.6	nM	8.8	Inhibition of wild type His-tagged human RET by ADP-Glo assay	38484122
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	1.6	nM	8.8	Inhibition of wild type N-terminal GST-tagged recombinant human RET (658 residue...	27131066
ALK tyrosine kinase receptor	IC50	=	3.4	nM	8.47	Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrat...	26476749
ALK tyrosine kinase receptor	IC50	=	3.4	nM	8.47	Inhibition of N-terminal His6-tagged recombinant human ALK (1058 residues) expre...	27131066
ALK tyrosine kinase receptor	IC50	=	3.4	nM	8.47	Inhibition of wild type ALK (unknown origin) by enzymatic assay	38484122
ALK tyrosine kinase receptor	IC50	=	3.7	nM	8.43	Inhibition of recombinant ALK C1156Y mutant (unknown origin) using poly(Glu,Tyr)...	27131066
ALK tyrosine kinase receptor	IC50	=	3.9	nM	8.41	Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr...	26476749
ALK tyrosine kinase receptor	IC50	=	3.9	nM	8.41	Inhibition of recombinant ALK L1196M mutant (unknown origin) using poly(Glu,Tyr)...	27131066
ALK tyrosine kinase receptor	IC50	=	7.6	nM	8.12	Inhibition of recombinant ALK R1275Q mutant (unknown origin) using poly(Glu,Tyr)...	27131066
ALK tyrosine kinase receptor	IC50	=	8.1	nM	8.09	Inhibition of recombinant ALK G1269A mutant (unknown origin) using poly(Glu,Tyr)...	27131066
ALK tyrosine kinase receptor	IC50	=	8.5	nM	8.07	Inhibition of recombinant ALK F1174L mutant (unknown origin) using poly(Glu,Tyr)...	27131066
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	10.4	nM	7.98	Inhibition of N-terminal GST-tagged recombinant human RET V804M mutant (658 resi...	27131066
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	10.4	nM	7.98	Inhibition of RET V804M mutant (unknown origin) by DiscoverX KINOMEscan assay	38484122
NON-PROTEIN TARGET	IC50	=	17.9	nM	7.75	Antiproliferative activity against ALK-dependent human NCI-H3122 cells after 72 ...	26476749
ALK tyrosine kinase receptor	IC50	=	17.9	nM	7.75	Inhibition of ALK expressed in human NCI-H3122 cells assessed as cell growth inh...	27131066
NON-PROTEIN TARGET	IC50	=	22.9	nM	7.64	Antiproliferative activity against human SUP-M2 cells after 72 hrs by SRB/CCK-8 ...	27131066
Insulin-like growth factor 1 receptor	IC50	=	27.8	nM	7.56	Inhibition of N-terminal His6-tagged recombinant human IGF-1R (959 residues) exp...	27131066
ALK tyrosine kinase receptor	IC50	=	38.1	nM	7.42	Inhibition of recombinant ALK T1151ins mutant (unknown origin) using poly(Glu,Ty...	27131066
Leukocyte tyrosine kinase receptor	IC50	=	43.1	nM	7.37	Inhibition of recombinant LTK (unknown origin) using poly(Glu,Tyr)4:1 as substra...	27131066
NON-PROTEIN TARGET	IC50	=	43.3	nM	7.36	Antiproliferative activity against human NCI-H3122 cells after 72 hrs by SRB/CCK...	27131066

Literature References

PubMed	DOI	Target Context	# Activities
27131066	10.1016/j.ejmech.2016.04.046	NON-PROTEIN TARGET	14
27131066	10.1016/j.ejmech.2016.04.046	ALK tyrosine kinase receptor	14
26476749	10.1016/j.ejmech.2015.10.005	Rattus norvegicus	7
27131066	10.1016/j.ejmech.2016.04.046	Proto-oncogene tyrosine-protein kinase receptor Ret	6
26476749	10.1016/j.ejmech.2015.10.005	NON-PROTEIN TARGET	2
38484122	10.1021/acs.jmedchem.3c02319	Proto-oncogene tyrosine-protein kinase receptor Ret	2
26476749	10.1016/j.ejmech.2015.10.005	Mus musculus	2
26476749	10.1016/j.ejmech.2015.10.005	ALK tyrosine kinase receptor	2
27131066	10.1016/j.ejmech.2016.04.046	Hepatocyte growth factor receptor	1
27131066	10.1016/j.ejmech.2016.04.046	Leukocyte tyrosine kinase receptor	1
27131066	10.1016/j.ejmech.2016.04.046	Proto-oncogene tyrosine-protein kinase ROS	1
27131066	10.1016/j.ejmech.2016.04.046	Insulin-like growth factor 1 receptor	1
27131066	10.1016/j.ejmech.2016.04.046	Tyrosine-protein kinase receptor UFO	1
27131066	10.1016/j.ejmech.2016.04.046	Tyrosine-protein kinase receptor TYRO3	1
27131066	10.1016/j.ejmech.2016.04.046	Macrophage-stimulating protein receptor	1
27131066	10.1016/j.ejmech.2016.04.046	Vascular endothelial growth factor receptor 2	1
27131066	10.1016/j.ejmech.2016.04.046	Platelet-derived growth factor receptor alpha	1
27131066	10.1016/j.ejmech.2016.04.046	Platelet-derived growth factor receptor beta	1
27131066	10.1016/j.ejmech.2016.04.046	Receptor tyrosine-protein kinase erbB-4	1
27131066	10.1016/j.ejmech.2016.04.046	Vascular endothelial growth factor receptor 1	1

Data from ChEMBL 36 via Core Engine