Compound Detail

CHEMBL4588898

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CC(=O)OC[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)NCc5cn(-c6ccccc6F)nn5)CC[C@]43C)[C@@]2(C)C[C@@H](OC(C)=O)[C@@H]1OC(C)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4588898
Phase	Preclinical
Structure Type	MOL
InChI Key	OLLQKNRTRULWNQ-MOLWYWGKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

789.0

MW (Da)

7.70

ALogP

HBA

HBD

138.7

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C45H61FN4O7
MW	789.00
Aromatic Rings	2
Heavy Atoms	57
NP-Likeness	1.29

Activity Summary

IC50 6 meas. best 5.32

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.32	4.945	4780.0	2
A549 CHEMBL392	IC50	4.78	4.78	16740.0	1
T-24 CHEMBL614774	IC50	4.76	4.76	17330.0	1
NCI-H460 CHEMBL396	IC50	4.72	4.72	19060.0	1
HepG2 CHEMBL395	IC50	4.67	4.67	21480.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	4780.0	nM	5.32	Inhibition of NFkappaB (unknown origin) expressed in human A549 cells co-transfe...	31057738
A549	IC50	=	16740.0	nM	4.78	Cytotoxicity against human A549 cells after 48 hrs by MTT assay	31057738
T-24	IC50	=	17330.0	nM	4.76	Cytotoxicity against human T24 cells after 48 hrs by MTT assay	31057738
NCI-H460	IC50	=	19060.0	nM	4.72	Cytotoxicity against human NCI-H460 cells after 48 hrs by MTT assay	31057738
HepG2	IC50	=	21480.0	nM	4.67	Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay	31057738
Unchecked	IC50	=	27110.0	nM	4.57	Cytotoxicity against human NCI-H460/DOX cells after 48 hrs by MTT assay	31057738

Literature References

PubMed	DOI	Target Context	# Activities
31057738	10.1039/C8MD00620B	Unchecked	3
31057738	10.1039/C8MD00620B	A549	2
31057738	10.1039/C8MD00620B	HepG2	1
31057738	10.1039/C8MD00620B	T-24	1
31057738	10.1039/C8MD00620B	L02	1
31057738	10.1039/C8MD00620B	NCI-H460	1

Data from ChEMBL 36 via Core Engine