Compound Detail

CHEMBL1091177

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COC1=CC(c2ccc[nH]2)=N/C1=C/c1[nH]c(-c2ccc[nH]2)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1091177
Phase	Preclinical
Structure Type	MOL
InChI Key	QEVDCWRFEOZGOP-RQZCQDPDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

334.4

MW (Da)

3.72

ALogP

HBA

HBD

78.2

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 5.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
C6 CHEMBL614657	IC50	5.16	5.16	7000.0	1
3T3-L1 CHEMBL614510	IC50	4.62	4.62	24000.0	1
HeLa CHEMBL399	IC50	4.16	4.16	70000.0	1
Caco-2 CHEMBL614058	IC50	4.04	4.04	91000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
C6	IC50	=	7000.0	nM	5.16	Cytotoxicity against rat C6 cells after 48 hrs by MTT assay	20227875
3T3-L1	IC50	=	24000.0	nM	4.62	Cytotoxicity against mouse 3T3L1 cells after 48 hrs by MTT assay	20227875
HeLa	IC50	=	70000.0	nM	4.16	Cytotoxicity against human HeLa cells after 48 hrs by MTT assay	20227875
Caco-2	IC50	=	91000.0	nM	4.04	Cytotoxicity against human Caco-2 cells after 48 hrs by MTT assay	20227875

PubMed	DOI	Target Context	# Activities
20227875	10.1016/j.bmcl.2010.02.020	Caco-2	1
20227875	10.1016/j.bmcl.2010.02.020	HeLa	1
20227875	10.1016/j.bmcl.2010.02.020	C6	1
20227875	10.1016/j.bmcl.2010.02.020	H9c2	1
20227875	10.1016/j.bmcl.2010.02.020	3T3-L1	1

Data from ChEMBL 36 via Core Engine