Compound Detail

CHEMBL515414

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Cc1ccc(-c2c(C(=O)CF)n(CCCO)c3ncnc(N)c23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL515414
Phase	Preclinical
Structure Type	MOL
InChI Key	IKLGYJACVCXYIL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

342.4

MW (Da)

2.52

ALogP

HBA

HBD

94.0

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 17 meas. best 9.0

EC50 2 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase Fyn CHEMBL1841	IC50	9.0	9.0	1.0	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	EC50	6.82	6.82	150.0	1
Unchecked CHEMBL612545	EC50	6.7	6.7	200.0	1
Tyrosine-protein kinase Yes CHEMBL2073	IC50	6.29	6.29	510.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL3655	IC50	6.25	6.25	560.0	1
Ephrin type-A receptor 2 CHEMBL2068	IC50	6.12	6.12	760.0	1
Proto-oncogene tyrosine-protein kinase LCK CHEMBL2480	IC50	6.12	6.12	750.0	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	IC50	6.02	6.02	950.0	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	IC50	4.82	4.82	15000.0	1
Unchecked CHEMBL612545	IC50	4.41	4.41	39000.0	1
Transitional endoplasmic reticulum ATPase CHEMBL1075145	IC50	4.33	4.33	47000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase Fyn	IC50	=	1.0	nM	9.0	Inhibition of FYN Val285Cys mutant expressed in Escherichia coli	15919995
Ribosomal protein S6 kinase alpha-3	EC50	=	150.0	nM	6.82	Inhibition of PMA-stimulated RSK2 phosphorylation in HEK293 cells after 1 hr by ...	17259979
Unchecked	EC50	=	200.0	nM	6.7	Inhibition of EGF-stimulated RSK2 Ser386 autophosphorylation in serum starved af...	15919995
Tyrosine-protein kinase Yes	IC50	=	510.0	nM	6.29	Inhibition of Yes in the presence of 20uM ATP	17850214
Proto-oncogene tyrosine-protein kinase Src	IC50	=	560.0	nM	6.25	Inhibition of Src in the presence of 50uM ATP	17850214
Ephrin type-A receptor 2	IC50	=	760.0	nM	6.12	Inhibition of Eph-A2 in the presence of 50uM ATP	17850214
Proto-oncogene tyrosine-protein kinase LCK	IC50	=	750.0	nM	6.12	Inhibition of Lck in the presence of 50uM ATP	17850214
Ribosomal protein S6 kinase beta-1	IC50	=	950.0	nM	6.02	Inhibition of S6K1 in the presence of 20uM ATP	17850214
Ribosomal protein S6 kinase alpha-3	IC50	=	15000.0	nM	4.82	Inhibition of RSK2 C-terminal kinase domain expressed in Escherichia coli preinc...	15919995
Unchecked	IC50	=	39000.0	nM	4.41	Inhibition of proteasomal turnover of p97-independent ODD-luciferase reporter su...	33476933
Transitional endoplasmic reticulum ATPase	IC50	=	47000.0	nM	4.33	Inhibition of p97 in human HeLa cells assessed as reduction in proteasomal turno...	33476933

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5724801	U2OS	320
-	10.6019/CHEMBL5724801	HEK-293T	320
-	10.6019/CHEMBL5724801	Fibroblast	320
-	10.6019/CHEMBL5303304	HEK-293T	7
15919995	10.1126/science1108367	Ribosomal protein S6 kinase alpha-3	6
-	10.6019/CHEMBL5303304	U2OS	6
-	10.6019/CHEMBL5303304	Fibroblast	6
15919995	10.1126/science1108367	Unchecked	5
17850214	10.1042/bj20070797	Ribosomal protein S6 kinase beta-1	2
17850214	10.1042/bj20070797	Proto-oncogene tyrosine-protein kinase Src	2
17850214	10.1042/bj20070797	Proto-oncogene tyrosine-protein kinase LCK	2
33476933	10.1016/j.ejmech.2020.113148	Transitional endoplasmic reticulum ATPase	2
17850214	10.1042/bj20070797	Unchecked	2
17259979	10.1038/nchembio859	Ribosomal protein S6 kinase alpha-3	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
15919995	10.1126/science1108367	Tyrosine-protein kinase Fyn	2
15919995	10.1126/science1108367	Ribosomal protein S6 kinase alpha-5	2
17850214	10.1042/bj20070797	Serine/threonine-protein kinase PAK 6	1
17850214	10.1042/bj20070797	Serine/threonine-protein kinase PAK 5	1
17850214	10.1042/bj20070797	Rho-associated protein kinase 2	1

Data from ChEMBL 36 via Core Engine