Compound Detail

CHEMBL1097700

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CNc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1097700
Phase	Preclinical
Structure Type	MOL
InChI Key	ZDACFCFMMWTLTA-STBZDDNXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

375.4

MW (Da)

1.88

ALogP

HBA

HBD

116.1

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H25NO6
MW	375.42
Aromatic Rings	1
Heavy Atoms	27
NP-Likeness	2.02

Activity Summary

IC50 37 meas. best 8.55

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	IC50	8.55	7.9275	2.8	4
PANC-1 CHEMBL614139	IC50	7.79	7.79	16.2	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.72	6.6891	19.0	23
BDNF/NT-3 growth factors receptor CHEMBL4898	IC50	7.58	7.58	26.0	1
Tyrosine-protein kinase Lyn CHEMBL3905	IC50	7.46	7.46	35.0	1
Mitogen-activated protein kinase kinase kinase 1 CHEMBL3956	IC50	7.34	7.34	46.0	1
Tyrosine-protein kinase Fyn CHEMBL1841	IC50	7.33	7.33	47.0	1
THP-1 CHEMBL614245	IC50	7.07	7.07	85.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	7.04	7.04	91.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	7.04	7.04	91.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	6.67	6.67	214.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.3	6.3	500.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
F	29.0	%	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity mitogen-activated protein kinase kinase 1	IC50	=	2.8	nM	8.55	Inhibition of MEK1 (unknown origin) using ERK2 as substrate after 40 mins by ELI...	-
Dual specificity mitogen-activated protein kinase kinase 1	IC50	=	10.0	nM	8.0	Inhibition of MEK1 (unknown origin) using ERK2 as substrate after 40 mins in pre...	-
Dual specificity mitogen-activated protein kinase kinase 1	IC50	=	10.0	nM	8.0	Inhibition of human MEK1 after 40 mins in presence of [gamma33P-ATP] by scintill...	-
PANC-1	IC50	=	16.2	nM	7.79	Potentiation of SN-38 induced cytotoxicity against human PANC1 cells assessed as...	-
NON-PROTEIN TARGET	IC50	=	19.0	nM	7.72	Cytotoxicity against human SK-MEL-3 cells expressing B-RAF V600E mutant assessed...	-
BDNF/NT-3 growth factors receptor	IC50	=	26.0	nM	7.58	Inhibition of human TrkB after 40 mins in presence of [gamma33P-ATP] by scintill...	-
NON-PROTEIN TARGET	IC50	=	27.0	nM	7.57	Cytotoxicity against human COLO205 cells expressing B-RAF V600E mutant assessed ...	-
NON-PROTEIN TARGET	IC50	=	30.0	nM	7.52	Cytotoxicity against human DU4475 cells expressing B-RAF V600E mutant assessed a...	-
Tyrosine-protein kinase Lyn	IC50	=	35.0	nM	7.46	Inhibition of human Lyn after 40 mins in presence of [gamma33P-ATP] by scintilla...	-
Mitogen-activated protein kinase kinase kinase 1	IC50	=	46.0	nM	7.34	Inhibition of human MEKK1 after 40 mins in presence of [gamma33P-ATP] by scintil...	-
Tyrosine-protein kinase Fyn	IC50	=	47.0	nM	7.33	Inhibition of human Fyn after 40 mins in presence of [gamma33P-ATP] by scintilla...	-
NON-PROTEIN TARGET	IC50	=	50.0	nM	7.3	Cytotoxicity against human MDA-MB-435 cells expressing B-RAF V600E mutant assess...	-
NON-PROTEIN TARGET	IC50	=	50.0	nM	7.3	Antiproliferative activity against human HL60 cells after 96 hrs by MTT assay	-
NON-PROTEIN TARGET	IC50	=	53.0	nM	7.28	Cytotoxicity against human SK-MEL-24 cells expressing B-RAF V600E mutant assesse...	-
NON-PROTEIN TARGET	IC50	=	65.0	nM	7.19	Cytotoxicity against human HT-29 cells expressing B-RAF V600E mutant assessed as...	-
Dual specificity mitogen-activated protein kinase kinase 1	IC50	=	70.0	nM	7.16	Inhibition of MEK1 (unknown origin) using ERK2 as substrate after 40 mins in pre...	-
THP-1	IC50	=	85.0	nM	7.07	Antiinflammatory activity in human THP1 cells assessed as inhibition of LPS-indu...	20399648
NON-PROTEIN TARGET	IC50	=	90.0	nM	7.05	Antiproliferative activity against human THP1 cells after 96 hrs by MTT assay	-
NON-PROTEIN TARGET	IC50	=	90.0	nM	7.05	Cytotoxicity against human LoVo cells expressing K-ras G13D mutant assessed as r...	-
Proto-oncogene tyrosine-protein kinase Src	IC50	=	91.0	nM	7.04	Inhibition of human c-Src after 40 mins in presence of [gamma33P-ATP] by scintil...	-

Literature References

PubMed	DOI	Target Context	# Activities
20399648	10.1016/j.bmcl.2010.03.087	Mus musculus	4
20399648	10.1016/j.bmcl.2010.03.087	THP-1	1

Data from ChEMBL 36 via Core Engine