Compound Detail

CHEMBL53458

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CC(=O)Oc1cc(C)c(OC(C)=O)c2c1CC=C(CCC=C(C)C)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL53458
Phase	Preclinical
Structure Type	MOL
InChI Key	NVDFYSQCYQURRS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

342.4

MW (Da)

4.62

ALogP

HBA

HBD

52.6

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
P388 CHEMBL389	IC50	5.54	5.54	2900.0	1
A549 CHEMBL392	IC50	5.54	5.54	2900.0	1
HT-29 CHEMBL384	IC50	4.84	4.84	14600.0	1
SK-MEL-28 CHEMBL614919	IC50	4.84	4.84	14600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
P388	IC50	=	2900.0	nM	5.54	Cytotoxicity was measured against neoplastic cultured P-388 cells of murine leuk...	-
A549	IC50	=	2900.0	nM	5.54	Cytotoxicity was measured against neoplastic cultured A-549 cells of human lung ...	-
HT-29	IC50	=	14600.0	nM	4.84	Cytotoxicity was measured against neoplastic cultured HT-29 cells of human colon...	-
SK-MEL-28	IC50	=	14600.0	nM	4.84	Cytotoxicity was measured against neoplastic cultured MEL-28 cells of malign hum...	-

PubMed	DOI	Target Context	# Activities
-	10.1016/0960-894X(96)00326-5	P388	1
-	10.1016/0960-894X(96)00326-5	A549	1
-	10.1016/0960-894X(96)00326-5	HT-29	1
-	10.1016/0960-894X(96)00326-5	SK-MEL-28	1

Data from ChEMBL 36 via Core Engine