Compound Detail

CHEMBL4644017

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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(c2ccccc2F)CC1)C1=CCOC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4644017
Phase	Preclinical
Structure Type	MOL
InChI Key	XXPOGJXBPVPEGE-PMBHUVNESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

672.9

MW (Da)

6.09

ALogP

HBA

HBD

85.4

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 5.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.28	5.11	5220.0	3
P388 CHEMBL389	IC50	5.24	5.24	5740.0	1
MCF7 CHEMBL387	IC50	5.22	5.22	6050.0	1
HT-29 CHEMBL384	IC50	5.15	5.15	7060.0	1
HuCC-A1 CHEMBL4513129	IC50	5.06	5.06	8630.0	1
KB CHEMBL398	IC50	4.72	4.72	18920.0	1
A549 CHEMBL392	IC50	4.55	4.55	27870.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	5220.0	nM	5.28	Anticancer activity against human KKU-M213 cells assessed as reduction in cell v...	32527561
P388	IC50	=	5740.0	nM	5.24	Anticancer activity against mouse P388 cells assessed as reduction in cell viabi...	32527561
MCF7	IC50	=	6050.0	nM	5.22	Anticancer activity against human MCF7 cells assessed as reduction in cell viabi...	32527561
HT-29	IC50	=	7060.0	nM	5.15	Anticancer activity against human HT-29 cells assessed as reduction in cell viab...	32527561
HuCC-A1	IC50	=	8630.0	nM	5.06	Anticancer activity against human HuCCa1 cells assessed as reduction in cell via...	32527561
Unchecked	IC50	=	9390.0	nM	5.03	Anticancer activity against human KKU055 cells assessed as reduction in cell via...	32527561
Unchecked	IC50	=	9530.0	nM	5.02	Anticancer activity against rat ASK cells assessed as reduction in cell viabilit...	32527561
KB	IC50	=	18920.0	nM	4.72	Anticancer activity against human KB cells assessed as reduction in cell viabili...	32527561
A549	IC50	=	27870.0	nM	4.55	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