Compound Detail

CHEMBL5181688

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COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCOc5ccc(C(=O)NO)cc5)c4)nc3c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5181688
Phase	Preclinical
Structure Type	MOL
InChI Key	PRXXXHCKGRNFLJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

611.7

MW (Da)

4.84

ALogP

HBA

HBD

135.9

PSA (Å²)

0.12

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 14 meas. best 9.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	9.62	9.62	0.2	1
Fibroblast growth factor receptor 3 CHEMBL2742	IC50	9.21	9.21	0.6	1
Fibroblast growth factor receptor 4 CHEMBL3973	IC50	8.89	8.89	1.3	1
Fibroblast growth factor receptor 2 CHEMBL4142	IC50	8.72	8.72	1.9	1
SNU-16 CHEMBL613529	IC50	8.54	8.54	2.9	1
Histone deacetylase 6 CHEMBL1865	IC50	8.47	8.47	3.4	1
Histone deacetylase 1 CHEMBL325	IC50	8.23	8.23	5.9	1
Histone deacetylase 2 CHEMBL1937	IC50	8.0	8.0	10.0	1
Unchecked CHEMBL612545	IC50	8.0	8.0	10.0	1
A2780 CHEMBL614004	IC50	7.22	7.22	60.0	1
Histone deacetylase 8 CHEMBL3192	IC50	6.54	6.54	288.0	1
HCT-116 CHEMBL394	IC50	5.87	5.87	1360.0	1
K562 CHEMBL385	IC50	5.83	5.83	1490.0	1
Jurkat CHEMBL397	IC50	5.49	5.49	3230.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Fibroblast growth factor receptor 1	IC50	=	0.24	nM	9.62	Inhibition of FGFR1 (unknown origin)	36449947
Fibroblast growth factor receptor 3	IC50	=	0.62	nM	9.21	Inhibition of FGFR3 (unknown origin)	36449947
Fibroblast growth factor receptor 4	IC50	=	1.3	nM	8.89	Inhibition of FGFR4 (unknown origin)	36449947
Fibroblast growth factor receptor 2	IC50	=	1.9	nM	8.72	Inhibition of FGFR2 (unknown origin)	36449947
SNU-16	IC50	=	2.9	nM	8.54	Antiproliferative activity against human SNU-16 cells assessed as inhibition of ...	36449947
Histone deacetylase 6	IC50	=	3.4	nM	8.47	Inhibition of HDAC6 (unknown origin)	36449947
Histone deacetylase 1	IC50	=	5.9	nM	8.23	Inhibition of HDAC1 (unknown origin)	36449947
Histone deacetylase 2	IC50	=	10.0	nM	8.0	Inhibition of HDAC2 (unknown origin)	36449947
Unchecked	IC50	=	10.0	nM	8.0	Antiproliferative activity against human KATO III stomach cancer cell line asses...	36449947
A2780	IC50	=	60.0	nM	7.22	Antiproliferative activity against human A2780 cells assessed as inhibition of c...	36449947
Histone deacetylase 8	IC50	=	288.0	nM	6.54	Inhibition of HDAC8 (unknown origin)	36449947
HCT-116	IC50	=	1360.0	nM	5.87	Antiproliferative activity against human HCT-116 cells assessed as inhibition of...	36449947
K562	IC50	=	1490.0	nM	5.83	Antiproliferative activity against human K562 cells assessed as inhibition of ce...	36449947
Jurkat	IC50	=	3230.0	nM	5.49	Antiproliferative activity against human Jurkat cells assessed as inhibition of ...	36449947

PubMed	DOI	Target Context	# Activities
36449947	10.1021/acs.jmedchem.2c01413	Histone deacetylase 1	1
36449947	10.1021/acs.jmedchem.2c01413	Histone deacetylase 6	1
36449947	10.1021/acs.jmedchem.2c01413	Fibroblast growth factor receptor 1	1
36449947	10.1021/acs.jmedchem.2c01413	Fibroblast growth factor receptor 2	1
36449947	10.1021/acs.jmedchem.2c01413	Fibroblast growth factor receptor 3	1
36449947	10.1021/acs.jmedchem.2c01413	Fibroblast growth factor receptor 4	1
36449947	10.1021/acs.jmedchem.2c01413	Histone deacetylase 2	1
36449947	10.1021/acs.jmedchem.2c01413	Histone deacetylase 8	1
36449947	10.1021/acs.jmedchem.2c01413	HCT-116	1
36449947	10.1021/acs.jmedchem.2c01413	SNU-16	1
36449947	10.1021/acs.jmedchem.2c01413	Unchecked	1
36449947	10.1021/acs.jmedchem.2c01413	A2780	1
36449947	10.1021/acs.jmedchem.2c01413	K562	1
36449947	10.1021/acs.jmedchem.2c01413	Jurkat	1

Data from ChEMBL 36 via Core Engine