Compound Detail

CHEMBL383912

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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)[C@@H](N)CC(C)C)[C@]3(O)C(=O)OC)C2)C1.O=C(O)C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL383912
Phase	Preclinical
Structure Type	MOL
InChI Key	QDKPGJFXULDORJ-QXOCLDQNSA-N
Parent Compound	CHEMBL1185016
Active Moiety	CHEMBL1185016

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

882.1

MW (Da)

4.34

ALogP

HBA

HBD

180.1

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C52H68F3N5O11
MW	996.13
Aromatic Rings	3
Heavy Atoms	64
NP-Likeness	1.41

Activity Summary

EC50 2 meas. best 5.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LNCaP CHEMBL612518	EC50	5.4	5.4	4000.0	1
COLO 320 CHEMBL614257	EC50	5.22	5.22	6000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LNCaP	EC50	=	4000.0	nM	5.4	In vitro concentration required to kill 50% of LNCaP human prostate cancer cell ...	12361397
COLO 320	EC50	=	6000.0	nM	5.22	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

Data from ChEMBL 36 via Core Engine