Compound Detail

CHEMBL5425414

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Cc1oc(=O)oc1COC(=O)[C@]12CC[C@@H](C(C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)Cc5cccnc5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5425414
Phase	Preclinical
Structure Type	MOL
InChI Key	SIROYOILJNITLO-VPHCJXMHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

603.8

MW (Da)

8.43

ALogP

HBA

HBD

82.5

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 7.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
K562 CHEMBL385	IC50	7.37	7.37	43.0	1
CCRF-CEM CHEMBL382	IC50	4.34	4.34	46000.0	1
CEM-DNR CHEMBL614547	IC50	4.3	4.3	50000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
K562	IC50	=	43.0	nM	7.37	Cytotoxicity against human K562 cells assessed as reduction in cell viability in...	36174412
CCRF-CEM	IC50	=	46000.0	nM	4.34	Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit...	36174412
CEM-DNR	IC50	=	50000.0	nM	4.3	Cytotoxicity against human CEM-DNR cells assessed as reduction in cell viability...	36174412

PubMed	DOI	Target Context	# Activities
36174412	10.1016/j.ejmech.2022.114777	Unchecked	2
36174412	10.1016/j.ejmech.2022.114777	CCRF-CEM	1
36174412	10.1016/j.ejmech.2022.114777	CEM-DNR	1
36174412	10.1016/j.ejmech.2022.114777	K562	1
36174412	10.1016/j.ejmech.2022.114777	HCT-116	1
36174412	10.1016/j.ejmech.2022.114777	A549	1
36174412	10.1016/j.ejmech.2022.114777	U2OS	1
36174412	10.1016/j.ejmech.2022.114777	BJ	1
36174412	10.1016/j.ejmech.2022.114777	MRC5	1

Data from ChEMBL 36 via Core Engine