Compound Detail

CHEMBL5430299

Enter ChEMBL ID:

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

C=C(C=O)[C@@H]1CC[C@]2(C(=O)OCc3cn([C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nccnc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5430299
Phase	Preclinical
Structure Type	MOL
InChI Key	XBZGQIODUIJRDR-FJSAPCHFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

747.9

MW (Da)

3.63

ALogP

HBA

HBD

190.0

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C41H57N5O8
MW	747.93
Aromatic Rings	2
Heavy Atoms	54
NP-Likeness	2.02

Activity Summary

IC50 9 meas. best 5.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	IC50	5.7	5.7	2000.0	1
K562 CHEMBL385	IC50	5.28	5.28	5200.0	1
HCT-116 CHEMBL394	IC50	5.14	5.14	7200.0	1
Unchecked CHEMBL612545	IC50	5.11	4.725	7800.0	2
U2OS CHEMBL615023	IC50	5.09	5.09	8200.0	1
BJ CHEMBL614358	IC50	4.58	4.58	26000.0	1
A549 CHEMBL392	IC50	4.55	4.55	28000.0	1
MRC5 CHEMBL614181	IC50	4.55	4.55	28000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CCRF-CEM	IC50	=	2000.0	nM	5.7	Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit...	36174412
K562	IC50	=	5200.0	nM	5.28	Cytotoxicity against human K562 cells assessed as reduction in cell viability in...	36174412
HCT-116	IC50	=	7200.0	nM	5.14	Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability...	36174412
Unchecked	IC50	=	7800.0	nM	5.11	Cytotoxicity against human HCT116-p53-null cells assessed as reduction in cell v...	36174412
U2OS	IC50	=	8200.0	nM	5.09	Cytotoxicity against human U2OS cells assessed as reduction in cell viability in...	36174412
BJ	IC50	=	26000.0	nM	4.58	Cytotoxicity against human BJ cells assessed as reduction in cell viability incu...	36174412
A549	IC50	=	28000.0	nM	4.55	Cytotoxicity against human A549 cells assessed as reduction in cell viability in...	36174412
MRC5	IC50	=	28000.0	nM	4.55	Cytotoxicity against human MRC5 cells assessed as reduction in cell viability in...	36174412
Unchecked	IC50	=	46000.0	nM	4.34	Cytotoxicity against human K562-Tax cells assessed as reduction in cell viabilit...	36174412

Literature References

PubMed	DOI	Target Context	# Activities
36174412	10.1016/j.ejmech.2022.114777	CCRF-CEM	14
36174412	10.1016/j.ejmech.2022.114777	ADMET	12
36174412	10.1016/j.ejmech.2022.114777	No relevant target	4
36174412	10.1016/j.ejmech.2022.114777	Unchecked	2
36174412	10.1016/j.ejmech.2022.114777	CEM-DNR	1
36174412	10.1016/j.ejmech.2022.114777	K562	1
36174412	10.1016/j.ejmech.2022.114777	HCT-116	1
36174412	10.1016/j.ejmech.2022.114777	A549	1
36174412	10.1016/j.ejmech.2022.114777	U2OS	1
36174412	10.1016/j.ejmech.2022.114777	BJ	1
36174412	10.1016/j.ejmech.2022.114777	MRC5	1

Data from ChEMBL 36 via Core Engine