Compound Detail

CHEMBL2024544

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CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cc(F)ccc2F)[nH]c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2024544
Phase	Preclinical
Structure Type	MOL
InChI Key	YRMXYQDFDXFFPU-UOUVAZQYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

372.4

MW (Da)

1.02

ALogP

HBA

HBD

94.4

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.82

Kd 2 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HUVEC CHEMBL613979	IC50	8.82	8.82	1.5	1
Tubulin CHEMBL2095182	IC50	8.59	8.59	2.6	1
HT-29 CHEMBL384	IC50	8.59	8.59	2.6	1
Tubulin CHEMBL2111354	Kd	6.7	6.7	200.0	1
Unchecked CHEMBL612545	Kd	6.7	6.7	200.0	1
Unchecked CHEMBL612545	IC50	6.29	6.29	510.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HUVEC	IC50	=	1.5	nM	8.82	Cytotoxicity against HUVEC after 48 hrs using resazurin by microplate fluoromete...	22185476
HT-29	IC50	=	2.6	nM	8.59	Cytotoxicity against human HT-29 cells after 48 hrs using resazurin by microplat...	22185476
Tubulin	IC50	=	2.6	nM	8.59	Inhibition of tubulin polymerization (unknown origin)	30953881
Unchecked	Kd	=	200.0	nM	6.7	Binding affinity to bovine tubulin after 1 hr by spectrofluorometric analysis	22185476
Tubulin	Kd	=	200.0	nM	6.7	Binding affinity to porcine tubulin after 1 hr by spectrofluorometric analysis	22185476
Unchecked	IC50	=	510.0	nM	6.29	Inhibition of bovine brain tubulin polymerization by thermostatic spectrophotome...	22185476

PubMed	DOI	Target Context	# Activities
22185476	10.1021/jm2009088	HeLa	6
22185476	10.1021/jm2009088	Unchecked	3
22185476	10.1021/jm2009088	HT-29	1
22185476	10.1021/jm2009088	Tubulin	1
22185476	10.1021/jm2009088	HUVEC	1
30953881	10.1016/j.ejmech.2019.03.025	Tubulin	1

Data from ChEMBL 36 via Core Engine