Compound Detail

CHEMBL177706

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CC(=O)Nc1ccc2cc3ccccc3c3c2c1C(=O)N(CCN(C)C)C3=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL177706
Phase	Preclinical
Structure Type	MOL
InChI Key	KOQSMQNILABUNL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

375.4

MW (Da)

3.11

ALogP

HBA

HBD

69.7

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 8.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	8.22	8.215	6.0	2
L1210 CHEMBL386	IC50	6.25	6.235	560.0	2
OVCAR-3 CHEMBL614213	IC50	6.22	6.22	608.0	1
UACC-375 CHEMBL614127	IC50	6.01	6.01	973.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	6.01	nM	8.22	Cytotoxicity against human melanoma cells	-
NON-PROTEIN TARGET	IC50	=	6.21	nM	8.21	Cytotoxicity against human Ovarian cancer cells	-
L1210	IC50	=	560.0	nM	6.25	Antitumor activity against murine L1210 resistant cell line by using MTT assay	7699715
OVCAR-3	IC50	=	608.0	nM	6.22	Anti-tumor activity against human OVCAR-3 ovarian cancer cell lines by using MTT...	7699715
L1210	IC50	=	608.0	nM	6.22	Anti-tumor activity against murine L1210 sensitive cell line by using MTT assay	7699715
UACC-375	IC50	=	973.0	nM	6.01	Anti-tumor activity against human UACC375 melanoma cell lines by using MTT assay	7699715

PubMed	DOI	Target Context	# Activities
-	10.1007/s00044-013-0554-z	NON-PROTEIN TARGET	4
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