Compound Detail

CHEMBL4637420

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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(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C1=CCOC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4637420
Phase	Preclinical
Structure Type	MOL
InChI Key	KUSXOTLYHYYQJV-LKPWISSMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

781.0

MW (Da)

7.82

ALogP

HBA

HBD

85.4

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
P388 CHEMBL389	IC50	4.85	4.85	14260.0	1
MCF7 CHEMBL387	IC50	4.62	4.62	24190.0	1
Unchecked CHEMBL612545	IC50	4.55	4.545	28310.0	2
KB CHEMBL398	IC50	4.37	4.37	42450.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
P388	IC50	=	14260.0	nM	4.85	Anticancer activity against mouse P388 cells assessed as reduction in cell viabi...	32527561
MCF7	IC50	=	24190.0	nM	4.62	Anticancer activity against human MCF7 cells assessed as reduction in cell viabi...	32527561
Unchecked	IC50	=	28310.0	nM	4.55	Anticancer activity against human KKU055 cells assessed as reduction in cell via...	32527561
Unchecked	IC50	=	29160.0	nM	4.54	Anticancer activity against human KKU-M213 cells assessed as reduction in cell v...	32527561
KB	IC50	=	42450.0	nM	4.37	Anticancer activity against human KB cells assessed as reduction in cell viabili...	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