Compound Detail

CHEMBL4443492

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C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6sc(N7CCCCC7)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4443492
Phase	Preclinical
Structure Type	MOL
InChI Key	CSZNMIKHYVLNBN-ISICGHPISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

578.9

MW (Da)

8.89

ALogP

HBA

HBD

53.4

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.03

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	IC50	5.03	5.03	9300.0	1
K562 CHEMBL385	IC50	4.45	4.45	35900.0	1
MRC5 CHEMBL614181	IC50	4.3	4.3	50000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CCRF-CEM	IC50	=	9300.0	nM	5.03	Cytotoxicity against human CCRF-CEM cells incubated for 72 hrs by MTS assay	31677446
K562	IC50	=	35900.0	nM	4.45	Cytotoxicity against human K562 cells incubated for 72 hrs by MTS assay	31677446
MRC5	IC50	=	50000.0	nM	4.3	Cytotoxicity against human MRC5 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