Compound Detail

CHEMBL1254992

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COc1ccc(-c2ocnc2-c2cc(N)c(OC)c(OC)c2)cc1N.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1254992
Phase	Preclinical
Structure Type	MOL
InChI Key	KSJCLEPIQHBSBQ-UHFFFAOYSA-N
Parent Compound	CHEMBL1615889
Active Moiety	CHEMBL1615889

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

341.4

MW (Da)

3.20

ALogP

HBA

HBD

105.8

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 11.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	11.0	9.5367	0.0	3
HL-60 CHEMBL383	IC50	8.42	8.42	3.8	1
HT-29 CHEMBL384	IC50	7.24	7.24	57.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	0.01	nM	11.0	Cytotoxicity against human vinblastine-resistant KBV1 cells after 72 hrs by MTT ...	20731355
NON-PROTEIN TARGET	IC50	=	1.23	nM	8.91	Cytotoxicity against human multidrug-resistant MCF7/Topo cells after 72 hrs by M...	20731355
NON-PROTEIN TARGET	IC50	=	2.0	nM	8.7	Cytotoxicity against human 518A2 cells after 72 hrs by MTT assay	20731355
HL-60	IC50	=	3.8	nM	8.42	Cytotoxicity against human HL60 cells after 72 hrs by MTT assay	20731355
HT-29	IC50	=	57.0	nM	7.24	Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay	20731355

PubMed	DOI	Target Context	# Activities
20731355	10.1021/jm100345r	NON-PROTEIN TARGET	7
20731355	10.1021/jm100345r	HL-60	4
20731355	10.1021/jm100345r	518A2	2
20731355	10.1021/jm100345r	HT-29	1

Data from ChEMBL 36 via Core Engine