Compound Detail

CHEMBL186875

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CNC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)(C)c1ccccc1)C(C)(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL186875
Phase	Preclinical
Structure Type	MOL
InChI Key	LHJKEZJFZFRNSJ-DPULPPKLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

486.7

MW (Da)

3.26

ALogP

HBA

HBD

90.5

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-15 CHEMBL612263	IC50	7.59	7.59	25.5	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.17	6.675	68.0	2
NCI-H1299 CHEMBL612255	IC50	7.05	7.05	90.0	1
KB CHEMBL398	IC50	6.89	6.345	129.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-15	IC50	=	25.5	nM	7.59	Inhibitory concentration against HCT-15 cells was evaluated	15341492
NON-PROTEIN TARGET	IC50	=	68.0	nM	7.17	Concentration required to inhibit tumor cell growth in KB-3-1 cells	15341492
NCI-H1299	IC50	=	90.0	nM	7.05	Inhibitory concentration against NCI-H1299 cells was evaluated	15341492
KB	IC50	=	129.0	nM	6.89	Concentration required to inhibit tumor cell growth in KB-8-5 cells	15341492
NON-PROTEIN TARGET	IC50	=	657.0	nM	6.18	Inhibitory concentration against S1 cells was evaluated	15341492
KB	IC50	=	1590.0	nM	5.8	Concentration required to inhibit tumor cell growth in KB-V1 cells	15341492

PubMed	DOI	Target Context	# Activities
15341492	10.1021/jm040056u	NON-PROTEIN TARGET	2
15341492	10.1021/jm040056u	KB	2
15341492	10.1021/jm040056u	Tubulin beta-1 chain	1
15341492	10.1021/jm040056u	NCI-H1299	1
15341492	10.1021/jm040056u	HCT-15	1

Data from ChEMBL 36 via Core Engine