Compound Detail

CHEMBL70612

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CN(C)CCN1C(=O)c2cccc3c(-c4ccccc4)ccc(c23)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL70612
Phase	Preclinical
Structure Type	MOL
InChI Key	ZMSDWJNUJMOYPQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

344.4

MW (Da)

3.66

ALogP

HBA

HBD

40.6

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	5.38	5.38	4170.0	1
HT-29 CHEMBL384	IC50	5.25	5.25	5623.4	2
PC-3 CHEMBL390	IC50	4.78	4.78	16500.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	4170.0	nM	5.38	Growth inhibitory concentration against human cervical carcinoma (HeLa) cell lin...	15084122
HT-29	IC50	=	5650.0	nM	5.25	Growth inhibitory concentration against human colon adenocarcinoma cell line (HT...	15084122
HT-29	IC50	=	5623.41	nM	5.25	Negative logarithm of growth inhibitory concentration (IC50) against human colon...	15084122
PC-3	IC50	=	16500.0	nM	4.78	Growth inhibitory concentration against human prostate carcinoma (PC-3) cell lin...	15084122
PC-3	IC50	=	16595.87	nM	4.78	Negative logarithm of growth inhibitory concentration (IC50) against human prost...	15084122

PubMed	DOI	Target Context	# Activities
15084122	10.1021/jm0310784	HT-29	2
15084122	10.1021/jm0310784	HeLa	2
15084122	10.1021/jm0310784	PC-3	2

Data from ChEMBL 36 via Core Engine