Compound Detail

CHEMBL5570778

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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(C(=O)O)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	CHEMBL5570778
Phase	Preclinical
Structure Type	MOL
InChI Key	CJZDQKNROGTFCW-JJMGDDSMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

827.1

MW (Da)

3.35

ALogP

HBA

HBD

188.5

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 7.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3 CHEMBL390	IC50	7.8	7.8	15.7	1
Fibroblast CHEMBL5314315	IC50	7.41	7.41	39.2	1
PANC-1 CHEMBL614139	IC50	7.28	7.28	52.0	1
MDA-MB-231 CHEMBL400	IC50	7.03	7.03	93.9	1
NCI-H1299 CHEMBL612255	IC50	6.86	6.86	136.7	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-3	IC50	=	15.7	nM	7.8	Cytotoxicity against human PC-3 cells assessed as inhibition of cell growth meas...	38875875
Fibroblast	IC50	=	39.2	nM	7.41	Cytotoxicity against human Fibroblast cells assessed as inhibition of cell growt...	38875875
PANC-1	IC50	=	52.0	nM	7.28	Cytotoxicity against human PANC-1 cells assessed as inhibition of cell growth me...	38875875
MDA-MB-231	IC50	=	93.9	nM	7.03	Cytotoxicity against human MDA-MB-231 cells assessed as inhibition of cell growt...	38875875
NCI-H1299	IC50	=	136.7	nM	6.86	Cytotoxicity against human NCI-H1299 cells assessed as inhibition of cell growth...	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