Compound Detail

CHEMBL4541046

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CCN(CC)c1nc2c(s1)C[C@]1(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]1C2(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4541046
Phase	Preclinical
Structure Type	MOL
InChI Key	GAMXXAQJPOTBSV-JVGAFADDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

568.9

MW (Da)

8.83

ALogP

HBA

HBD

53.4

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.79

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
K562 CHEMBL385	IC50	4.79	4.79	16300.0	1
CCRF-CEM CHEMBL382	IC50	4.71	4.71	19700.0	1
U2OS CHEMBL615023	IC50	4.34	4.34	45780.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
K562	IC50	=	16300.0	nM	4.79	Cytotoxicity against human K562 cells incubated for 72 hrs by MTS assay	31677446
CCRF-CEM	IC50	=	19700.0	nM	4.71	Cytotoxicity against human CCRF-CEM cells incubated for 72 hrs by MTS assay	31677446
U2OS	IC50	=	45780.0	nM	4.34	Cytotoxicity against human U2OS cells incubated for 72 hrs by MTS assay	31677446

PubMed	DOI	Target Context	# Activities
31677446	10.1016/j.ejmech.2019.111806	Unchecked	2
31677446	10.1016/j.ejmech.2019.111806	HCT-116	2
31677446	10.1016/j.ejmech.2019.111806	CCRF-CEM	1
31677446	10.1016/j.ejmech.2019.111806	K562	1
31677446	10.1016/j.ejmech.2019.111806	A549	1
31677446	10.1016/j.ejmech.2019.111806	U2OS	1
31677446	10.1016/j.ejmech.2019.111806	BJ	1
31677446	10.1016/j.ejmech.2019.111806	MRC5	1

Data from ChEMBL 36 via Core Engine