Compound Detail

CHEMBL5555337

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COc1cc2c(cc1O)CCN[C@@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1O)N2C)OCO4

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5555337
Phase	Preclinical
Structure Type	MOL
InChI Key	PKVRCIRHQMSYJX-JTMADDJTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

761.9

MW (Da)

3.41

ALogP

HBA

HBD

168.7

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

Natural Product First in Class Prodrug

IC50 5 meas. best 9.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CAL-27 CHEMBL1075408	IC50	9.05	9.05	0.9	1
NCI-H929 CHEMBL4296391	IC50	8.96	8.96	1.1	1
A549 CHEMBL392	IC50	8.82	8.82	1.5	1
ECV-304 CHEMBL614035	IC50	8.8	8.8	1.6	1
P388 CHEMBL389	IC50	6.7	6.7	200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CAL-27	IC50	=	0.9	nM	9.05	Cytotoxicity against human CAL-27 cells	38181652
NCI-H929	IC50	=	1.1	nM	8.96	Cytotoxicity against human NCI-H929 cells	38181652
A549	IC50	=	1.5	nM	8.82	Cytotoxicity against human A549 cells	38181652
ECV-304	IC50	=	1.6	nM	8.8	Cytotoxicity against human ECV-304 cells	38181652
P388	IC50	=	200.0	nM	6.7	Cytotoxicity against mouse P388 cells assessed as inhibition of cell growth	38181652

PubMed	DOI	Target Context	# Activities
38181652	10.1016/j.ejmech.2023.116081	A549	2
38181652	10.1016/j.ejmech.2023.116081	ECV-304	1
38181652	10.1016/j.ejmech.2023.116081	NCI-H929	1
38181652	10.1016/j.ejmech.2023.116081	CAL-27	1
38181652	10.1016/j.ejmech.2023.116081	P388	1
38181652	10.1016/j.ejmech.2023.116081	HT-29	1
38181652	10.1016/j.ejmech.2023.116081	SK-MEL-28	1

Data from ChEMBL 36 via Core Engine