Compound Detail

CHEMBL536093

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CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C)C(=O)N[C@H](CC(=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)CC(C)(C)C(=O)O)cs1)C(C)C.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL536093
Phase	Preclinical
Structure Type	MOL
InChI Key	PVCDMCFALIGWFC-GKBGAVAPSA-N
Parent Compound	CHEMBL1188348
Active Moiety	CHEMBL1188348

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

669.9

MW (Da)

4.32

ALogP

HBA

HBD

157.8

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.57	5.57	2700.0	1
1A9 CHEMBL614075	IC50	5.5	5.5	3200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	2700.0	nM	5.57	Inhibition of rat brain tubulin polymerization	18411048
1A9	IC50	=	3200.0	nM	5.5	Antiproliferative activity against human 1A9 cells	18411048

PubMed	DOI	Target Context	# Activities
18411048	10.1016/j.bmcl.2008.03.046	1A9	1
18411048	10.1016/j.bmcl.2008.03.046	Unchecked	1

Data from ChEMBL 36 via Core Engine