Compound Detail

CHEMBL2079269

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O=C1/C(=C/c2ccc(O)cc2)CNC/C1=C\c1ccc(O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2079269
Phase	Preclinical
Structure Type	MOL
InChI Key	DFVFPJDIMAIJDP-KAVGSWPWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

307.4

MW (Da)

2.74

ALogP

HBA

HBD

69.6

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
B16 CHEMBL381	IC50	6.7	6.7	200.0	1
L1210 CHEMBL386	IC50	6.52	6.52	300.0	1
RAW264.7 CHEMBL612557	IC50	5.56	5.56	2730.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
B16	IC50	=	200.0	nM	6.7	Antiproliferative activity against mouse B16 cells assessed as cell growth inhib...	32172081
L1210	IC50	=	300.0	nM	6.52	Antiproliferative activity against mouse L1210 cells assessed as inhibition of c...	32172081
RAW264.7	IC50	=	2730.0	nM	5.56	Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-...	23611769

PubMed	DOI	Target Context	# Activities
23611769	10.1016/j.bmc.2013.03.057	RAW264.7	4
23611769	10.1016/j.bmc.2013.03.057	Unchecked	3
-	10.1007/s00044-013-0557-9	L1210	1
-	10.1007/s00044-013-0557-9	B16	1
23611769	10.1016/j.bmc.2013.03.057	MAP kinase p38	1
32172081	10.1016/j.ejmech.2020.112177	B16	1
32172081	10.1016/j.ejmech.2020.112177	L1210	1

Data from ChEMBL 36 via Core Engine