Compound Detail

CHEMBL356939

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CN(C)CCN1C(=O)c2cccc3cc4ccc(NC(=O)C(C)(C)C)cc4c(c23)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL356939
Phase	Preclinical
Structure Type	MOL
InChI Key	DDPVQBZDHSMXPC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

417.5

MW (Da)

4.14

ALogP

HBA

HBD

69.7

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
OVCAR-3 CHEMBL614213	IC50	6.82	6.82	150.0	1
L1210 CHEMBL386	IC50	6.7	6.7	200.0	2
UACC-375 CHEMBL614127	IC50	6.6	6.6	250.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
OVCAR-3	IC50	=	150.0	nM	6.82	Anti-tumor activity against human OVCAR-3 ovarian cancer cell lines by using MTT...	7699715
L1210	IC50	=	200.0	nM	6.7	Anti-tumor activity against murine L1210 sensitive cell line by using MTT assay	7699715
L1210	IC50	=	200.0	nM	6.7	Antitumor activity against murine L1210 resistant cell line by using MTT assay	7699715
UACC-375	IC50	=	250.0	nM	6.6	Anti-tumor activity against human UACC375 melanoma cell lines by using MTT assay	7699715

PubMed	DOI	Target Context	# Activities
7699715	10.1021/jm00006a018	L1210	2
7699715	10.1021/jm00006a018	ADMET	2
8960558	10.1021/jm960623g	Melanoma cell	1
8960558	10.1021/jm960623g	Ovarian carcinoma cell	1
8960558	10.1021/jm960623g	L1210	1
8960558	10.1021/jm960623g	Unchecked	1
7699715	10.1021/jm00006a018	UACC-375	1
7699715	10.1021/jm00006a018	OVCAR-3	1

Data from ChEMBL 36 via Core Engine