Compound Detail

CHEMBL97162

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COc1nccc(-c2c(-c3ccc(F)cc3)ncn2[C@H]2CC[C@H](O)CC2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL97162
Phase	Preclinical
Structure Type	MOL
InChI Key	ZQUSFAUAYSEREK-WKILWMFISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

368.4

MW (Da)

3.63

ALogP

HBA

HBD

73.1

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 8.3

Ki 2 meas. best 7.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 9 CHEMBL4179	IC50	8.3	8.3	5.0	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	7.75	7.75	18.0	1
Casein kinase I isoform delta CHEMBL2828	Ki	7.6	7.6	25.0	1
Mitogen-activated protein kinase 14 CHEMBL260	IC50	7.47	7.3967	34.0	3
Mitogen-activated protein kinase 11 CHEMBL3961	IC50	7.36	7.36	44.0	2
Epidermal growth factor receptor CHEMBL203	IC50	7.08	7.08	83.0	1
Protein kinase C alpha type CHEMBL299	IC50	7.08	7.08	83.0	1
THP-1 CHEMBL614245	IC50	6.92	6.92	120.0	2
Casein kinase I isoform alpha CHEMBL2793	Ki	6.3	6.3	501.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 9	IC50	=	5.0	nM	8.3	Inhibition of JNK2-beta-2 kinase	11597418
Tyrosine-protein kinase Lck	IC50	=	18.0	nM	7.75	Inhibition of p56 Lck kinase	11597418
Casein kinase I isoform delta	Ki	=	25.0	nM	7.6	Binding affinity to CK1delta (unknown origin)	34818008
Mitogen-activated protein kinase 14	IC50	=	34.0	nM	7.47	Inhibition against Mitogen-activated protein kinase p38 alpha	11597418
Mitogen-activated protein kinase 14	IC50	=	44.0	nM	7.36	Inhibition of p38alpha	18077363
Mitogen-activated protein kinase 11	IC50	=	44.0	nM	7.36	Inhibition of p38-beta MAP kinase	18077363
Mitogen-activated protein kinase 14	IC50	=	44.0	nM	7.36	Inhibition of P38alphaMAPK (unknown origin)	34818008
Mitogen-activated protein kinase 11	IC50	=	44.0	nM	7.36	Inhibition of P38betaMAPK (unknown origin)	34818008
Protein kinase C alpha type	IC50	=	83.0	nM	7.08	Inhibition of PKCalpha kinase	11597418
Epidermal growth factor receptor	IC50	=	83.0	nM	7.08	Inhibition of EGFR kinase	11597418
THP-1	IC50	=	120.0	nM	6.92	Inhibition of LPS-stimulated IL1 production in human THP1 cells	18077363
THP-1	IC50	=	120.0	nM	6.92	Inhibition of LPS-stimulated TNFalpha production in human THP1 cells	18077363
Casein kinase I isoform alpha	Ki	=	501.0	nM	6.3	Binding affinity to CK1a1 (unknown origin)	34818008

PubMed	DOI	Target Context	# Activities
34818008	10.1021/acs.jmedchem.1c01173	Unchecked	6
34818008	10.1021/acs.jmedchem.1c01173	Cardiac muscle cell	6
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
18077363	10.1073/pnas.0708800104	Serine/threonine-protein kinase 26	2
18077363	10.1073/pnas.0708800104	Ribosomal protein S6 kinase alpha-3	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	2
11597418	10.1016/s0960-894x(01)00570-4	Mitogen-activated protein kinase 14	2
18077363	10.1073/pnas.0708800104	Mitogen-activated protein kinase 11	2
18077363	10.1073/pnas.0708800104	THP-1	2
18077363	10.1073/pnas.0708800104	Mitogen-activated protein kinase 14	1
18077363	10.1073/pnas.0708800104	Calcium/calmodulin-dependent protein kinase type II subunit alpha	1
18077363	10.1073/pnas.0708800104	Calcium/calmodulin-dependent protein kinase type 1G	1
34818008	10.1021/acs.jmedchem.1c01173	Casein kinase I isoform delta	1
18077363	10.1073/pnas.0708800104	Mitogen-activated protein kinase 12	1
11597418	10.1016/s0960-894x(01)00570-4	Epidermal growth factor receptor	1
11597418	10.1016/s0960-894x(01)00570-4	RAF proto-oncogene serine/threonine-protein kinase	1
11597418	10.1016/s0960-894x(01)00570-4	Protein kinase C alpha type	1
11597418	10.1016/s0960-894x(01)00570-4	Cyclin-dependent kinase 1	1
11597418	10.1016/s0960-894x(01)00570-4	Mitogen-activated protein kinase 8	1

Data from ChEMBL 36 via Core Engine