Compound Detail

CHEMBL213746

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CCN(CC)c1ccc2c(C#N)c(-c3nc4ccccc4[nH]3)c(=O)oc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL213746
Phase	Preclinical
Structure Type	MOL
InChI Key	BCLNKBPAGCVDED-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

358.4

MW (Da)

4.05

ALogP

HBA

HBD

85.9

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HUVEC CHEMBL613979	IC50	4.7	4.7	19800.0	1
NIH3T3 CHEMBL614822	IC50	4.69	4.69	20400.0	1
B16 CHEMBL381	IC50	4.37	4.37	43000.0	1
U-87 MG CHEMBL614247	IC50	4.37	4.37	43000.0	1
HeLa CHEMBL399	IC50	4.26	4.26	54400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HUVEC	IC50	=	19800.0	nM	4.7	Antiproliferative activity against HUVEC cell line	16793260
NIH3T3	IC50	=	20400.0	nM	4.69	Antiproliferative activity against mouse NIH3T3 cell line	16793260
U-87 MG	IC50	=	43000.0	nM	4.37	Antiproliferative activity against human U87 MG cell line	16793260
B16	IC50	=	43000.0	nM	4.37	Antiproliferative activity against mouse B16 cell line	16793260
HeLa	IC50	=	54400.0	nM	4.26	Antiproliferative activity against human HeLa cell line	16793260

PubMed	DOI	Target Context	# Activities
16793260	10.1016/j.bmcl.2006.06.007	U-87 MG	1
16793260	10.1016/j.bmcl.2006.06.007	B16	1
16793260	10.1016/j.bmcl.2006.06.007	HeLa	1
16793260	10.1016/j.bmcl.2006.06.007	DLD-1	1
16793260	10.1016/j.bmcl.2006.06.007	SiHa	1
16793260	10.1016/j.bmcl.2006.06.007	NIH3T3	1
16793260	10.1016/j.bmcl.2006.06.007	HUVEC	1

Data from ChEMBL 36 via Core Engine