Compound Detail

CHEMBL222651

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nc7ccccc7nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL222651
Phase	Preclinical
Structure Type	MOL
InChI Key	GIPGUENWCLMKSP-ZHVKMDNCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

540.8

MW (Da)

8.39

ALogP

HBA

HBD

63.1

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 4.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	IC50	4.38	4.38	42000.0	1
A549 CHEMBL392	IC50	4.32	4.32	48000.0	1
PC-3 CHEMBL390	IC50	4.19	4.19	64000.0	1
K562 CHEMBL385	IC50	4.07	4.07	86000.0	1
HT-29 CHEMBL384	IC50	4.02	4.02	96000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CCRF-CEM	IC50	=	42000.0	nM	4.38	Cytotoxicity against human CEM cells after 72 hrs by MTT assay	17371067
A549	IC50	=	48000.0	nM	4.32	Cytotoxicity against human A549 cells after 72 hrs by MTT assay	17371067
PC-3	IC50	=	64000.0	nM	4.19	Cytotoxicity against human PC3 cells after 72 hrs by MTT assay	17371067
K562	IC50	=	86000.0	nM	4.07	Cytotoxicity against human K562 cells after 72 hrs by MTT assay	17371067
HT-29	IC50	=	96000.0	nM	4.02	Cytotoxicity against human HT29 cells after 72 hrs by MTT assay	17371067

PubMed	DOI	Target Context	# Activities
17371067	10.1021/np060436d	CCRF-CEM	1
17371067	10.1021/np060436d	A549	1
17371067	10.1021/np060436d	HT-29	1
17371067	10.1021/np060436d	K562	1
17371067	10.1021/np060436d	ADMET	1
17371067	10.1021/np060436d	PC-3	1
17371067	10.1021/np060436d	SK-MEL-2	1

Data from ChEMBL 36 via Core Engine