Compound Detail

CHEMBL4877302

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CCc1cc(Nc2nc(NCc3ccc(Cl)cc3OC)nc3cccc(OC)c23)n[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4877302
Phase	Preclinical
Structure Type	MOL
InChI Key	ACLLLJSNOCYQOJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

438.9

MW (Da)

4.94

ALogP

HBA

HBD

97.0

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H23ClN6O2
MW	438.92
Aromatic Rings	4
Heavy Atoms	31
NP-Likeness	-1.21

Activity Summary

IC50 24 meas. best 8.42

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
G protein-coupled receptor kinase 6 CHEMBL6144	IC50	8.42	8.0133	3.8	3
Rhodopsin kinase GRK7 CHEMBL1075133	IC50	8.19	8.19	6.4	1
G protein-coupled receptor kinase 5 CHEMBL5678	IC50	7.92	7.92	12.0	1
G protein-coupled receptor kinase 4 CHEMBL5861	IC50	7.66	7.66	22.0	1
Rhodopsin kinase GRK1 CHEMBL5607	IC50	7.28	7.28	52.0	1
Focal adhesion kinase 1 CHEMBL2695	IC50	6.66	6.66	220.0	1
KMS-11 CHEMBL4296454	IC50	6.47	6.158	340.0	5
RPMI-8226 CHEMBL614882	IC50	6.36	6.02	440.0	2
Unchecked CHEMBL612545	IC50	6.34	5.8467	460.0	3
Death-associated protein kinase 3 CHEMBL2468	IC50	6.14	6.14	720.0	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	IC50	6.09	6.09	820.0	1
LP-1 CHEMBL2366066	IC50	5.72	5.72	1900.0	1
High affinity nerve growth factor receptor CHEMBL2815	IC50	5.7	5.7	2000.0	1
Aurora kinase A CHEMBL4722	IC50	5.05	5.05	8900.0	1
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	5.04	5.04	9200.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	25.0	hr	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
G protein-coupled receptor kinase 6	IC50	=	3.8	nM	8.42	Inhibition of human GRK6 using casein as substrate in presence of [gamma33P]ATP ...	34291633
Rhodopsin kinase GRK7	IC50	=	6.4	nM	8.19	Inhibition of recombinant full length human GRK7 using casein as substrate incub...	34291633
G protein-coupled receptor kinase 6	IC50	=	8.0	nM	8.1	Inhibition of recombinant full-length human GRK6 using casein as substrate measu...	34291633
G protein-coupled receptor kinase 5	IC50	=	12.0	nM	7.92	Inhibition of recombinant full length human GRK5 using casein as substrate incub...	34291633
G protein-coupled receptor kinase 4	IC50	=	22.0	nM	7.66	Inhibition of human GRK4 using casein as substrate in presence of [gamma33P]ATP ...	34291633
G protein-coupled receptor kinase 6	IC50	=	30.0	nM	7.52	Binding affinity to FLAG-tagged GRK6 in human KMS11 cells incubated for 2.5 hrs ...	34291633
Rhodopsin kinase GRK1	IC50	=	52.0	nM	7.28	Inhibition of human GRK1 using casein as substrate in presence of [gamma33P]ATP ...	34291633
Focal adhesion kinase 1	IC50	=	220.0	nM	6.66	Inhibition of recombinant human FAK (411 to 686 residues) using EEEEYEEEEEEYY as...	34291633
KMS-11	IC50	=	340.0	nM	6.47	Antiproliferative activity against human KMS11 cells expressing pWPI assessed as...	34291633
KMS-11	IC50	=	440.0	nM	6.36	Antiproliferative activity against human KMS11 cells overexpressing pWPI-GRK6A a...	34291633
RPMI-8226	IC50	=	440.0	nM	6.36	Antiproliferative activity against human RPMI-8226 cells assessed as reduction i...	34291633
Unchecked	IC50	=	460.0	nM	6.34	Antiproliferative activity against human KMS18 cells assessed as reduction in ce...	34291633
Death-associated protein kinase 3	IC50	=	720.0	nM	6.14	Inhibition of recombinant human ZIPK (1 to 290 residues) using KKLNRTLSFAEPG sub...	34291633
Serine/threonine-protein kinase Chk2	IC50	=	820.0	nM	6.09	Inhibition of recombinant human CHK2 (5 to end residues) using KKKVSRSGLYRSPSMPE...	34291633
KMS-11	IC50	=	1000.0	nM	6.0	Antiproliferative activity against human KMS11 cells assessed as reduction in ce...	34291633
KMS-11	IC50	=	1000.0	nM	6.0	Antiproliferative activity against human KMS11 cells expressing pWPI assessed as...	34291633
KMS-11	IC50	=	1100.0	nM	5.96	Antiproliferative activity against human KMS11 cells overexpressing pWPI-GRK6A a...	34291633
LP-1	IC50	=	1900.0	nM	5.72	Antiproliferative activity against human LP1 cells assessed as reduction in cell...	34291633
High affinity nerve growth factor receptor	IC50	=	2000.0	nM	5.7	Inhibition of recombinant human TRKA (440 to end residues) using KKKSPGEYVNIEFG ...	34291633
RPMI-8226	IC50	=	2100.0	nM	5.68	Antiproliferative activity against human RPMI-8226 cells assessed as reduction i...	34291633

Literature References

PubMed	DOI	Target Context	# Activities
34291633	10.1021/acs.jmedchem.1c00506	Unchecked	8
34291633	10.1021/acs.jmedchem.1c00506	KMS-11	6
34291633	10.1021/acs.jmedchem.1c00506	G protein-coupled receptor kinase 6	4
34291633	10.1021/acs.jmedchem.1c00506	RPMI-8226	3
34291633	10.1021/acs.jmedchem.1c00506	Focal adhesion kinase 1	2
34291633	10.1021/acs.jmedchem.1c00506	Death-associated protein kinase 3	2
34291633	10.1021/acs.jmedchem.1c00506	Serine/threonine-protein kinase Chk2	2
34291633	10.1021/acs.jmedchem.1c00506	High affinity nerve growth factor receptor	2
34291633	10.1021/acs.jmedchem.1c00506	Leukocyte tyrosine kinase receptor	1
34291633	10.1021/acs.jmedchem.1c00506	LP-1	1
34291633	10.1021/acs.jmedchem.1c00506	Rhodopsin kinase GRK7	1
34291633	10.1021/acs.jmedchem.1c00506	G protein-coupled receptor kinase 5	1
34291633	10.1021/acs.jmedchem.1c00506	G protein-coupled receptor kinase 4	1
34291633	10.1021/acs.jmedchem.1c00506	G protein-coupled receptor kinase 3	1
34291633	10.1021/acs.jmedchem.1c00506	Beta-adrenergic receptor kinase 1	1
34291633	10.1021/acs.jmedchem.1c00506	Rhodopsin kinase GRK1	1
34291633	10.1021/acs.jmedchem.1c00506	Tyrosine-protein kinase JAK2	1
34291633	10.1021/acs.jmedchem.1c00506	Insulin-like growth factor 1 receptor	1
34291633	10.1021/acs.jmedchem.1c00506	Aurora kinase A	1

Data from ChEMBL 36 via Core Engine