Compound Detail

CHEMBL4850777

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C=C(/C=C/c1ccccn1)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4850777
Phase	Preclinical
Structure Type	MOL
InChI Key	ZLQTXWYBZGVQHH-XHNNIOSUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

545.8

MW (Da)

8.18

ALogP

HBA

HBD

70.4

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.71

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	IC50	4.71	4.71	19700.0	1
CEM-DNR CHEMBL614547	IC50	4.56	4.56	27700.0	1
Unchecked CHEMBL612545	IC50	4.54	4.54	29200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CCRF-CEM	IC50	=	19700.0	nM	4.71	Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit...	34311159
CEM-DNR	IC50	=	27700.0	nM	4.56	Cytotoxicity against daunorubicin resistant human CEM-DNR cells assessed as redu...	34311159
Unchecked	IC50	=	29200.0	nM	4.54	Cytotoxicity against paclitaxel resistant human K562-Tax cells assessed as reduc...	34311159

PubMed	DOI	Target Context	# Activities
34311159	10.1016/j.ejmech.2021.113706	Unchecked	2
34311159	10.1016/j.ejmech.2021.113706	CCRF-CEM	1
34311159	10.1016/j.ejmech.2021.113706	CEM-DNR	1
34311159	10.1016/j.ejmech.2021.113706	HCT-116	1
34311159	10.1016/j.ejmech.2021.113706	K562	1
34311159	10.1016/j.ejmech.2021.113706	A549	1
34311159	10.1016/j.ejmech.2021.113706	U2OS	1
34311159	10.1016/j.ejmech.2021.113706	BJ	1
34311159	10.1016/j.ejmech.2021.113706	MRC5	1

Data from ChEMBL 36 via Core Engine