Compound Detail

CHEMBL563785

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CCCC(=O)NC[C@@]1(O)[C@H](OC(C)=O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C=C(CC)CN(CCc8c6[nH]c6ccccc86)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32.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	CHEMBL563785
Phase	Preclinical
Structure Type	MOL
InChI Key	CMLWNIUWZCZVRT-QRZMVNBNSA-N
Parent Compound	CHEMBL1197248
Active Moiety	CHEMBL1197248

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

834.1

MW (Da)

5.54

ALogP

HBA

HBD

136.7

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C57H75N5O19
MW	1134.24
Aromatic Rings	3
Heavy Atoms	61
NP-Likeness	1.26

Activity Summary

IC50 2 meas. best 7.02

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	7.02	7.02	96.0	1
HeLa CHEMBL399	IC50	7.01	7.01	97.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	96.0	nM	7.02	Cytotoxicity against human A549 cells by sulforhodamine B assay	19499938
HeLa	IC50	=	97.0	nM	7.01	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