Compound Detail

CHEMBL4641376

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C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C[C@H](SC(=S)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)C1=CCOC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4641376
Phase	Preclinical
Structure Type	MOL
InChI Key	HCNLLXKYDMDEGM-OVWBBLDQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

779.5

MW (Da)

8.19

ALogP

HBA

HBD

85.4

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	4.66	4.66	21660.0	1
P388 CHEMBL389	IC50	4.65	4.65	22600.0	1
Unchecked CHEMBL612545	IC50	4.56	4.56	27740.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	21660.0	nM	4.66	Anticancer activity against human MCF7 cells assessed as reduction in cell viabi...	32527561
P388	IC50	=	22600.0	nM	4.65	Anticancer activity against mouse P388 cells assessed as reduction in cell viabi...	32527561
Unchecked	IC50	=	27740.0	nM	4.56	Anticancer activity against human KKU055 cells assessed as reduction in cell via...	32527561

PubMed	DOI	Target Context	# Activities
32527561	10.1016/j.bmcl.2020.127263	Unchecked	3
32527561	10.1016/j.bmcl.2020.127263	P388	1
32527561	10.1016/j.bmcl.2020.127263	KB	1
32527561	10.1016/j.bmcl.2020.127263	HT-29	1
32527561	10.1016/j.bmcl.2020.127263	MCF7	1
32527561	10.1016/j.bmcl.2020.127263	A549	1
32527561	10.1016/j.bmcl.2020.127263	HuCC-A1	1

Data from ChEMBL 36 via Core Engine