Compound Detail

CHEMBL397553

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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)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL397553
Phase	Preclinical
Structure Type	MOL
InChI Key	WRMPOQTYCHFYBR-OENGBXOJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

588.8

MW (Da)

5.55

ALogP

HBA

HBD

116.5

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DLD-1 CHEMBL614285	IC50	4.96	4.96	11000.0	1
A549 CHEMBL392	IC50	4.92	4.92	12000.0	1
ADMET CHEMBL612558	IC50	4.72	4.72	19000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DLD-1	IC50	=	11000.0	nM	4.96	Cytotoxicity against human DLD1 cells after 48 hrs by resazurin reduction test	19200744
A549	IC50	=	12000.0	nM	4.92	Cytotoxicity against human A549 cells after 48 hrs by resazurin reduction test	19200744
ADMET	IC50	=	19000.0	nM	4.72	Cytotoxicity against human WS1 cells after 48 hrs by resazurin reduction test	19200744

PubMed	DOI	Target Context	# Activities
19200744	10.1016/j.bmc.2009.01.022	ADMET	3
19200744	10.1016/j.bmc.2009.01.022	A549	2
19200744	10.1016/j.bmc.2009.01.022	DLD-1	2

Data from ChEMBL 36 via Core Engine