Compound Detail

CHEMBL4764397

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CC(C)(C)OC(=O)N1CCN(c2c([N+](=O)[O-])cc3c4c(cccc24)C(=O)N(CCc2ccc4c(c2)OCO4)C3=O)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4764397
Phase	Preclinical
Structure Type	MOL
InChI Key	QJZLEYQGJUAHPE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

574.6

MW (Da)

4.37

ALogP

HBA

HBD

131.8

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.13

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SK-OV-3 CHEMBL614925	IC50	5.13	5.13	7480.0	1
T-24 CHEMBL614774	IC50	5.01	5.01	9710.0	1
SMMC-7721 CHEMBL613831	IC50	4.84	4.84	14380.0	1
A549 CHEMBL392	IC50	4.78	4.78	16510.0	1
MGC-803 CHEMBL3706566	IC50	4.6	4.6	25160.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SK-OV-3	IC50	=	7480.0	nM	5.13	Antiproliferative activity against human SK-OV-3 cells by MTT assay	33109400
T-24	IC50	=	9710.0	nM	5.01	Antiproliferative activity against human T-24 cells by MTT assay	33109400
SMMC-7721	IC50	=	14380.0	nM	4.84	Antiproliferative activity against human SMMC-7721 cells by MTT assay	33109400
A549	IC50	=	16510.0	nM	4.78	Antiproliferative activity against human A549 cells by MTT assay	33109400
MGC-803	IC50	=	25160.0	nM	4.6	Antiproliferative activity against human MGC-803 cells by MTT assay	33109400

PubMed	DOI	Target Context	# Activities
33109400	10.1016/j.ejmech.2020.112951	SMMC-7721	1
33109400	10.1016/j.ejmech.2020.112951	T-24	1
33109400	10.1016/j.ejmech.2020.112951	SK-OV-3	1
33109400	10.1016/j.ejmech.2020.112951	A549	1
33109400	10.1016/j.ejmech.2020.112951	MGC-803	1

Data from ChEMBL 36 via Core Engine