Compound Detail

CHEMBL4800124

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CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CNC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc(COC(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4cccc(F)c4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](O)C(=C2C)C3(C)C)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)c2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4800124
Phase	Preclinical
Structure Type	MOL
InChI Key	XPMLYDKIYCXSOI-ZWIJOGSHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1967.1

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C92H123F4N13O28S
MW	1967.12

Activity Summary

IC50 3 meas. best 8.55

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	8.55	8.55	2.8	1
SW-620 CHEMBL612262	IC50	5.18	5.18	6590.0	1
HEK293 CHEMBL614818	IC50	4.06	4.06	86790.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	72.0	hr	-
T1/2	43.8	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	2.8	nM	8.55	Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability...	32203786
SW-620	IC50	=	6590.0	nM	5.18	Cytotoxicity against human SW-620 cells assessed as reduction in cell viability ...	32203786
HEK293	IC50	=	86790.0	nM	4.06	Cytotoxicity against HEK293 cells assessed as reduction in cell viability after ...	32203786

Literature References

PubMed	DOI	Target Context	# Activities
32203786	10.1016/j.ejmech.2020.112194	ADMET	8
32203786	10.1016/j.ejmech.2020.112194	HCT-116	5
32203786	10.1016/j.ejmech.2020.112194	Matrilysin	2
32203786	10.1016/j.ejmech.2020.112194	SW-620	1
32203786	10.1016/j.ejmech.2020.112194	CCD-18Co	1
32203786	10.1016/j.ejmech.2020.112194	HEK293	1
32203786	10.1016/j.ejmech.2020.112194	Unchecked	1

Data from ChEMBL 36 via Core Engine