Compound Detail

CHEMBL5418923

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CCC[C@@H](NC(=O)[C@]1(C)CSC(/C(C)=N/O)=N1)c1cc(OC)cc(=O)o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5418923
Phase	Preclinical
Structure Type	MOL
InChI Key	DIQSSJQLYVQEKQ-PYBFCXIOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

381.4

MW (Da)

2.36

ALogP

HBA

HBD

113.5

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 7.72

Kd 1 meas. best 6.02

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	7.72	7.635	19.0	2
A2780 CHEMBL614004	IC50	7.66	7.66	22.0	1
A549 CHEMBL392	IC50	7.64	7.64	23.0	1
Unchecked CHEMBL612545	IC50	7.27	7.27	54.0	1
Tubulin CHEMBL2094134	Kd	6.02	6.02	960.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	19.0	nM	7.72	Antiproliferative activity against human HeLa cells assessed as inhibition of ce...	38294341
A2780	IC50	=	22.0	nM	7.66	Antiproliferative activity against human A2780 cells assessed as inhibition of c...	38294341
A549	IC50	=	23.0	nM	7.64	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	38294341
HeLa	IC50	=	28.0	nM	7.55	Antiproliferative activity against human HeLa cells expressing tubulin betaIII a...	38294341
Unchecked	IC50	=	54.0	nM	7.27	Antiproliferative activity against human A2780AD cells overexpressing P-gp asses...	38294341
Tubulin	Kd	=	960.0	nM	6.02	Displacement of fluorescent probe (R)-(+)-ethyl 5-amino2-methyl-1,2-dihydro-3-ph...	38294341

PubMed	DOI	Target Context	# Activities
38294341	10.1021/acs.jmedchem.3c01775	Unchecked	3
38294341	10.1021/acs.jmedchem.3c01775	HeLa	2
38294341	10.1021/acs.jmedchem.3c01775	Tubulin	2
38294341	10.1021/acs.jmedchem.3c01775	A549	1
38294341	10.1021/acs.jmedchem.3c01775	A2780	1

Data from ChEMBL 36 via Core Engine