Compound Detail

CHEMBL370056

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C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CCCCCC(=O)[C@@H]2CO2)NC(=O)[C@H]2CCCN2C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL370056
Phase	Preclinical
Structure Type	MOL
InChI Key	WJKBTCSWQYZOOK-HNLJFRNMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

436.5

MW (Da)

-0.60

ALogP

HBA

HBD

137.2

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 7.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BE(2)-C CHEMBL4483229	IC50	7.82	7.82	15.0	1
Unchecked CHEMBL612545	IC50	7.75	7.75	18.0	1
Histone deacetylase CHEMBL2093865	IC50	7.52	7.52	30.0	1
T47D CHEMBL614361	IC50	7.43	7.43	37.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BE(2)-C	IC50	=	15.0	nM	7.82	Antiproliferative activity against human BE2C cells assessed as inhibition of ce...	32526552
Unchecked	IC50	=	18.0	nM	7.75	Antiproliferative activity against human SH-EP cells assessed as inhibition of c...	32526552
Histone deacetylase	IC50	=	30.0	nM	7.52	Inhibition of HDAC (unknown origin)	30245394
T47D	IC50	=	37.0	nM	7.43	Antiproliferative activity against human T47D cells assessed as inhibition of ce...	32526552

PubMed	DOI	Target Context	# Activities
30245394	10.1016/j.ejmech.2018.08.073	Histone deacetylase	1
32526552	10.1016/j.ejmech.2020.112327	T47D	1
32526552	10.1016/j.ejmech.2020.112327	Unchecked	1
32526552	10.1016/j.ejmech.2020.112327	BE(2)-C	1

Data from ChEMBL 36 via Core Engine