Compound Detail

CHEMBL4643876

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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)N(Cc1ccccc1)Cc1ccccc1)C1=CCOC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4643876
Phase	Preclinical
Structure Type	MOL
InChI Key	KHXYJAFUNSAIFF-SGZJGLHVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

689.9

MW (Da)

7.83

ALogP

HBA

HBD

82.1

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 5.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.32	5.32	4760.0	1
P388 CHEMBL389	IC50	5.31	5.31	4940.0	1
Unchecked CHEMBL612545	IC50	5.25	5.2033	5670.0	3
HT-29 CHEMBL384	IC50	5.18	5.18	6540.0	1
HuCC-A1 CHEMBL4513129	IC50	5.12	5.12	7640.0	1
KB CHEMBL398	IC50	5.06	5.06	8660.0	1
A549 CHEMBL392	IC50	4.64	4.64	22880.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	4760.0	nM	5.32	Anticancer activity against human MCF7 cells assessed as reduction in cell viabi...	32527561
P388	IC50	=	4940.0	nM	5.31	Anticancer activity against mouse P388 cells assessed as reduction in cell viabi...	32527561
Unchecked	IC50	=	5670.0	nM	5.25	Anticancer activity against human KKU-M213 cells assessed as reduction in cell v...	32527561
Unchecked	IC50	=	6020.0	nM	5.22	Anticancer activity against human KKU055 cells assessed as reduction in cell via...	32527561
HT-29	IC50	=	6540.0	nM	5.18	Anticancer activity against human HT-29 cells assessed as reduction in cell viab...	32527561
Unchecked	IC50	=	7220.0	nM	5.14	Anticancer activity against rat ASK cells assessed as reduction in cell viabilit...	32527561
HuCC-A1	IC50	=	7640.0	nM	5.12	Anticancer activity against human HuCCa1 cells assessed as reduction in cell via...	32527561
KB	IC50	=	8660.0	nM	5.06	Anticancer activity against human KB cells assessed as reduction in cell viabili...	32527561
A549	IC50	=	22880.0	nM	4.64	Anticancer activity against human A549 cells assessed as reduction in cell viabi...	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