Compound Detail

CHEMBL183826

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COC(=O)c1[nH]c2c(O)cc(NC(=O)c3cc4cc(OC)c(OC)c(OC)c4[nH]3)c(CCCl)c2c1C(=O)OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL183826
Phase	Preclinical
Structure Type	MOL
InChI Key	LRUFOGOVIAOBAX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

560.0

MW (Da)

3.99

ALogP

HBA

HBD

161.2

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LS174T CHEMBL614097	IC50	8.4	8.4	4.0	1
K562 CHEMBL385	IC50	7.6	7.1	25.0	2
L1210 CHEMBL386	IC50	5.38	5.38	4200.0	1
P815 CHEMBL614226	IC50	5.27	5.27	5400.0	1
Unchecked CHEMBL612545	IC50	5.17	5.17	6800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LS174T	IC50	=	4.0	nM	8.4	Cytotoxicity against LS174T (human colon carcinoma )cells	15582435
K562	IC50	=	25.0	nM	7.6	Cytotoxicity was determined against K562 (chronic human myeloid leukemia )cells	15582435
K562	IC50	=	250.0	nM	6.6	The concentration required for inhibiting the growth of the human K562 chronic m...	15916443
L1210	IC50	=	4200.0	nM	5.38	The concentration required for inhibiting the growth of the murine L1210 leukemi...	15916443
P815	IC50	=	5400.0	nM	5.27	The concentration required for inhibiting the growth of the murine P815 mastocyt...	15916443
Unchecked	IC50	=	6800.0	nM	5.17	The concentration required for inhibiting the growth of the murine B16-F0 melano...	15916443

PubMed	DOI	Target Context	# Activities
15582435	10.1016/j.bmcl.2004.10.021	K562	1
15582435	10.1016/j.bmcl.2004.10.021	LS174T	1
15916443	10.1021/jm050179u	K562	1
15916443	10.1021/jm050179u	L1210	1
15916443	10.1021/jm050179u	Unchecked	1
15916443	10.1021/jm050179u	P815	1

Data from ChEMBL 36 via Core Engine