Compound Detail

CHEMBL407313

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CCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)CCSSC)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL407313
Phase	Preclinical
Structure Type	MOL
InChI Key	JHEIMVDSSGZHEN-GNLGCVIPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

976.2

MW (Da)

5.77

ALogP

HBA

HBD

236.6

PSA (Å²)

0.06

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C48H65NO16S2
MW	976.17
Aromatic Rings	1
Heavy Atoms	67
NP-Likeness	1.90

Activity Summary

IC50 3 meas. best 9.05

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	9.05	8.785	0.9	2
A-431 CHEMBL614069	IC50	9.05	9.05	0.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	0.9	nM	9.05	In vitro cytotoxicity of compound against human A549 (non small cell lung) cance...	12477344
A-431	IC50	=	0.9	nM	9.05	Cytotoxicity against human A431 cells	17419065
A549	IC50	=	3.0	nM	8.52	Cytotoxicity against human A549 cells	17419065

Literature References

PubMed	DOI	Target Context	# Activities
12477344	10.1021/jm025540g	A-431	1
12477344	10.1021/jm025540g	A549	1
17419065	10.1016/j.bmc.2007.03.041	A549	1
17419065	10.1016/j.bmc.2007.03.041	A-431	1

Data from ChEMBL 36 via Core Engine