Compound Detail

CHEMBL412869

Enter ChEMBL ID:

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

CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)C3C45CCN4CC=C[C@](CC)(C45)[C@@H](OC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)C(NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]4CC(O)CN4C(C)=O)C4CCCCC4)[C@]3(O)C(=O)OC)C2)C1.O=C(O)C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL412869
Phase	Preclinical
Structure Type	MOL
InChI Key	IYKNCJFQBWKLKY-SXQABSFDSA-N
Parent Compound	CHEMBL1185421
Active Moiety	CHEMBL1185421

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1509.7

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C77H105F3N12O23
MW	1623.74

Activity Summary

EC50 2 meas. best 5.03

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LNCaP CHEMBL612518	EC50	5.03	5.03	9300.0	1
COLO 320 CHEMBL614257	EC50	4.87	4.87	13500.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	0.5	hr	-

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LNCaP	EC50	=	9300.0	nM	5.03	In vitro concentration required to kill 50% of LNCaP human prostate cancer cell ...	12361397
COLO 320	EC50	=	13500.0	nM	4.87	In vitro concentration required to kill 50% of COLO 320 human colorectal carcino...	12361397

Literature References

PubMed	DOI	Target Context	# Activities
12361397	10.1021/jm020139f	LNCaP	1
12361397	10.1021/jm020139f	COLO 320	1
12361397	10.1021/jm020139f	ADMET	1

Data from ChEMBL 36 via Core Engine