Compound Detail

CHEMBL538444

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CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(CNC(C)=O)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL538444
Phase	Preclinical
Structure Type	MOL
InChI Key	WFMSOJGHUSWXEI-AWDIDQIQSA-N
Parent Compound	CHEMBL1189282
Active Moiety	CHEMBL1189282

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

806.0

MW (Da)

4.76

ALogP

HBA

HBD

136.7

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C55H71N5O19
MW	1106.19
Aromatic Rings	3
Heavy Atoms	59
NP-Likeness	1.37

Activity Summary

IC50 2 meas. best 7.66

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	7.66	7.66	22.0	1
HeLa CHEMBL399	IC50	6.35	6.35	444.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	22.0	nM	7.66	Cytotoxicity against human A549 cells by sulforhodamine B assay	19499938
HeLa	IC50	=	444.0	nM	6.35	Cytotoxicity against human HeLa cells by sulforhodamine B assay	19499938

Literature References

PubMed	DOI	Target Context	# Activities
19499938	10.1021/np900157t	A549	1
19499938	10.1021/np900157t	HeLa	1

Data from ChEMBL 36 via Core Engine