Compound Detail

CHEMBL5431127

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CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCc3cn(Cc4cccc(C#N)c4)nn3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5431127
Phase	Preclinical
Structure Type	MOL
InChI Key	JWFBDORDJYPDTA-SRNDRGJMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

741.9

MW (Da)

3.06

ALogP

HBA

HBD

220.8

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 5.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3 CHEMBL390	IC50	5.35	5.35	4510.0	1
SK-BR-3 CHEMBL613834	IC50	5.35	5.35	4510.0	1
SK-OV-3 CHEMBL614925	IC50	5.34	5.34	4600.0	1
NHDF CHEMBL614200	IC50	5.13	5.13	7440.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SK-BR-3	IC50	=	4510.0	nM	5.35	Anticancer activity against human SK-BR-3 cells assessed as cell growth inhibiti...	37210951
PC-3	IC50	=	4510.0	nM	5.35	Anticancer activity against human PC-3 cells assessed as cell growth inhibition ...	37210951
SK-OV-3	IC50	=	4600.0	nM	5.34	Anticancer activity against human SK-OV-3 cells assessed as cell growth inhibiti...	37210951
NHDF	IC50	=	7440.0	nM	5.13	Cytotoxicity against human HDF cells assessed as cell growth inhibition incubate...	37210951

PubMed	DOI	Target Context	# Activities
37210951	10.1016/j.ejmech.2023.115450	ADMET	2
37210951	10.1016/j.ejmech.2023.115450	SK-BR-3	1
37210951	10.1016/j.ejmech.2023.115450	SK-OV-3	1
37210951	10.1016/j.ejmech.2023.115450	PC-3	1
37210951	10.1016/j.ejmech.2023.115450	NHDF	1
37210951	10.1016/j.ejmech.2023.115450	Unchecked	1

Data from ChEMBL 36 via Core Engine