Compound Detail

CHEMBL419219

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COc1cc2cc(C(=O)N3CC(CCl)c4c3cc(N)c3ccccc43)[nH]c2cc1OCCN(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL419219
Phase	Preclinical
Structure Type	MOL
InChI Key	ICDLORFTMVAAEZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

493.0

MW (Da)

4.84

ALogP

HBA

HBD

83.8

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
EMT6 CHEMBL614294	IC50	8.7	8.7	2.0	1
UV4 CHEMBL612800	IC50	8.68	8.68	2.1	1
CHO-AA8 CHEMBL614555	IC50	8.44	8.44	3.6	1
SK-OV-3 CHEMBL614925	IC50	8.28	8.28	5.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
EMT6	IC50	=	2.0	nM	8.7	Tested for growth inhibition against EMT6 tumor cell line(murine mammary carcino...	10464026
UV4	IC50	=	2.1	nM	8.68	The compound was tested for growth inhibition against UV4 tumor cell line(chines...	10464026
CHO-AA8	IC50	=	3.6	nM	8.44	Tested for growth inhibition against AA8 tumor cell line(chinese hamster ovary).	10464026
SK-OV-3	IC50	=	5.3	nM	8.28	Tested for growth inhibition against SKOV3 tumor cell line(human ovarian).	10464026

PubMed	DOI	Target Context	# Activities
10464026	10.1021/jm990136b	CHO-AA8	1
10464026	10.1021/jm990136b	UV4	1
10464026	10.1021/jm990136b	EMT6	1
10464026	10.1021/jm990136b	SK-OV-3	1

Data from ChEMBL 36 via Core Engine