Compound Detail

CHEMBL2024553

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CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc([N+](=O)[O-])c2)[nH]c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2024553
Phase	Preclinical
Structure Type	MOL
InChI Key	WKWCIQRMKIXECJ-SFGFDRCGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

381.4

MW (Da)

0.65

ALogP

HBA

HBD

137.5

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	7.6	7.6	25.0	1
HT-29 CHEMBL384	IC50	7.35	7.35	44.7	1
NCI-H460 CHEMBL396	IC50	7.33	7.33	46.6	1
BXPC-3 CHEMBL614530	IC50	7.31	7.31	48.7	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	25.0	nM	7.6	Antiproliferative activity against human HCT-116 cells assessed as cell growth i...	37301522
HT-29	IC50	=	44.7	nM	7.35	Cytotoxicity against human HT-29 cells after 48 hrs using resazurin by microplat...	22185476
NCI-H460	IC50	=	46.6	nM	7.33	Antiproliferative activity against human NCI-H460 cells assessed as cell growth ...	37301522
BXPC-3	IC50	=	48.7	nM	7.31	Antiproliferative activity against human BXPC-3 cells assessed as cell growth in...	37301522

PubMed	DOI	Target Context	# Activities
22185476	10.1021/jm2009088	Unchecked	1
22185476	10.1021/jm2009088	HT-29	1
37301522	10.1016/j.bmcl.2023.129370	NCI-H460	1
37301522	10.1016/j.bmcl.2023.129370	HCT-116	1
37301522	10.1016/j.bmcl.2023.129370	BXPC-3	1

Data from ChEMBL 36 via Core Engine