Compound Detail

CHEMBL2022198

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CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc3cnccc23)[nH]c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2022198
Phase	Preclinical
Structure Type	MOL
InChI Key	VOLBQTLKWHHCEP-XFQWXJFMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

387.4

MW (Da)

1.29

ALogP

HBA

HBD

107.3

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.89

Kd 1 meas. best 5.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HUVEC CHEMBL613979	IC50	7.89	7.89	13.0	1
HT-29 CHEMBL384	IC50	7.68	7.68	21.0	1
Unchecked CHEMBL612545	IC50	6.26	6.26	550.0	1
Unchecked CHEMBL612545	Kd	5.92	5.92	1200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HUVEC	IC50	=	13.0	nM	7.89	Cytotoxicity against HUVEC after 48 hrs using resazurin by microplate fluoromete...	22185476
HT-29	IC50	=	21.0	nM	7.68	Cytotoxicity against human HT-29 cells after 48 hrs using resazurin by microplat...	22185476
Unchecked	IC50	=	550.0	nM	6.26	Inhibition of bovine brain tubulin polymerization by thermostatic spectrophotome...	22185476
Unchecked	Kd	=	1200.0	nM	5.92	Binding affinity to bovine tubulin after 1 hr by spectrofluorometric analysis	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	HUVEC	1

Data from ChEMBL 36 via Core Engine