Compound Detail

CHEMBL4098973

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CC[C@]1(NC(=O)/C=C/c2ccsc2)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4098973
Phase	Preclinical
Structure Type	MOL
InChI Key	MXYBKQBBDWEQMT-XNWZDAHVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

946.2

MW (Da)

5.89

ALogP

HBA

HBD

163.0

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C53H63N5O9S
MW	946.18
Aromatic Rings	4
Heavy Atoms	68
NP-Likeness	1.03

Activity Summary

IC50 3 meas. best 9.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L1210 CHEMBL386	IC50	9.3	9.3	0.5	1
HCT-116 CHEMBL394	IC50	9.22	9.22	0.6	1
Unchecked CHEMBL612545	IC50	7.7	7.7	20.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L1210	IC50	=	0.5	nM	9.3	Antiproliferative activity against mouse L1210 cells after 72 hrs by phosphatase...	28857558
HCT-116	IC50	=	0.6	nM	9.22	Antiproliferative activity against human HCT116 cells after 72 hrs by phosphatas...	28857558
Unchecked	IC50	=	20.0	nM	7.7	Inhibition of P-gp in human HCT116/VM46 cells assessed as reduction in cell viab...	28857558

Literature References

PubMed	DOI	Target Context	# Activities
28857558	10.1021/acs.jmedchem.7b00958	Unchecked	2
28857558	10.1021/acs.jmedchem.7b00958	HCT-116	1
28857558	10.1021/acs.jmedchem.7b00958	L1210	1

Data from ChEMBL 36 via Core Engine