Compound Detail

CHEMBL6067715

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CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)Cn1cc(CO)nn1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL6067715
Phase	Preclinical
Structure Type	MOL
InChI Key	NHXSNGUFKVORMX-YZFYAKCFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

813.1

MW (Da)

3.15

ALogP

HBA

HBD

171.5

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 8.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PANC-1 CHEMBL614139	IC50	8.33	8.33	4.7	1
NCI-H1299 CHEMBL612255	IC50	8.11	8.11	7.8	1
PC-3 CHEMBL390	IC50	7.96	7.96	10.9	1
Fibroblast CHEMBL5314315	IC50	7.29	7.29	51.5	1
MDA-MB-231 CHEMBL400	IC50	7.2	7.2	63.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PANC-1	IC50	=	4.7	nM	8.33	Cytotoxicity against human PANC-1 cells assessed as inhibition of cell growth me...	38875875
NCI-H1299	IC50	=	7.8	nM	8.11	Cytotoxicity against human NCI-H1299 cells assessed as inhibition of cell growth...	38875875
PC-3	IC50	=	10.9	nM	7.96	Cytotoxicity against human PC-3 cells assessed as inhibition of cell growth meas...	38875875
Fibroblast	IC50	=	51.5	nM	7.29	Cytotoxicity against human Fibroblast cells assessed as inhibition of cell growt...	38875875
MDA-MB-231	IC50	=	63.4	nM	7.2	Cytotoxicity against human MDA-MB-231 cells assessed as inhibition of cell growt...	38875875

PubMed	DOI	Target Context	# Activities
38875875	10.1016/j.bmc.2024.117794	PANC-1	1
38875875	10.1016/j.bmc.2024.117794	MDA-MB-231	1
38875875	10.1016/j.bmc.2024.117794	NCI-H1299	1
38875875	10.1016/j.bmc.2024.117794	PC-3	1
38875875	10.1016/j.bmc.2024.117794	Fibroblast	1

Data from ChEMBL 36 via Core Engine