Compound Detail

CHEMBL212515

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COc1cc(C(=O)c2cc(-c3ccc(F)cc3)sc2N)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL212515
Phase	Preclinical
Structure Type	MOL
InChI Key	IZTZDWNPERULKL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

387.4

MW (Da)

4.39

ALogP

HBA

HBD

70.8

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.67

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L1210 CHEMBL386	IC50	8.67	8.67	2.1	1
K562 CHEMBL385	IC50	8.55	8.55	2.8	1
Tubulin CHEMBL2095182	IC50	6.07	6.07	860.0	1
Tubulin CHEMBL2094134	IC50	5.96	5.96	1100.0	1
Unchecked CHEMBL612545	IC50	5.96	5.96	1100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L1210	IC50	=	2.15	nM	8.67	Antiproliferative activity against mouse L1210 cell line	16789746
K562	IC50	=	2.82	nM	8.55	Antiproliferative activity against human K562 cell line	16789746
Tubulin	IC50	=	860.0	nM	6.07	Inhibition of tubulin polymerization	17034150
Tubulin	IC50	=	1100.0	nM	5.96	Inhibition of tubulin polymerization in bovine brain by tubulin assembly assay	16789746
Unchecked	IC50	=	1100.0	nM	5.96	Displacement of [3H]colchicine from tubulin	20395019

PubMed	DOI	Target Context	# Activities
16789746	10.1021/jm060355e	K562	4
16789746	10.1021/jm060355e	Tubulin	2
17034150	10.1021/jm060804a	Tubulin	2
16789746	10.1021/jm060355e	L1210	1
20395019	10.1016/j.ejmech.2010.03.024	Unchecked	1

Data from ChEMBL 36 via Core Engine