Compound Detail

CHEMBL174780

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CN(C)CCC1C(=O)c2cccc3c(N)c4ccccc4c(c23)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL174780
Phase	Preclinical
Structure Type	MOL
InChI Key	DCIRJNXFRSTMKD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

332.4

MW (Da)

3.52

ALogP

HBA

HBD

63.4

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.27

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L1210 CHEMBL386	IC50	8.27	8.22	5.4	2
OVCAR-3 CHEMBL614213	IC50	7.92	7.92	12.0	1
UACC-375 CHEMBL614127	IC50	7.82	7.82	15.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L1210	IC50	=	5.4	nM	8.27	Anti-tumor activity against murine L1210 sensitive cell line by using MTT assay	7699715
L1210	IC50	=	6.8	nM	8.17	Antitumor activity against murine L1210 resistant cell line by using MTT assay	7699715
OVCAR-3	IC50	=	12.0	nM	7.92	Anti-tumor activity against human OVCAR-3 ovarian cancer cell lines by using MTT...	7699715
UACC-375	IC50	=	15.0	nM	7.82	Anti-tumor activity against human UACC375 melanoma cell lines by using MTT assay	7699715

PubMed	DOI	Target Context	# Activities
7699715	10.1021/jm00006a018	Mus musculus	3
7699715	10.1021/jm00006a018	L1210	2
7699715	10.1021/jm00006a018	ADMET	2
7699715	10.1021/jm00006a018	UACC-375	1
7699715	10.1021/jm00006a018	OVCAR-3	1

Data from ChEMBL 36 via Core Engine