Compound Detail

CHEMBL468488

RENIERAMYCIN S

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C/C=C(/C)C(=O)OC[C@H]1C2=C(C[C@H]3[C@H]4C5=C(C[C@@H]([C@H](C#N)N13)N4C)C(=O)C(C)=C(OC)C5=O)C(=O)C(C)=C(O)C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL468488
Name	RENIERAMYCIN S
Phase	Preclinical
Structure Type	MOL
InChI Key	FSDHSSHYVUZGFT-INUIFXHSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

561.6

MW (Da)

1.57

ALogP

HBA

HBD

154.3

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 6 meas. best 7.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	7.82	7.48	15.0	3
QG-56 CHEMBL612268	IC50	7.58	7.58	26.0	2
DU-145 CHEMBL613508	IC50	7.14	7.14	72.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	15.0	nM	7.82	Cytotoxicity against human HCT116 cells after 4 days	15217287
HCT-116	IC50	=	15.0	nM	7.82	Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition	33333398
QG-56	IC50	=	26.0	nM	7.58	Cytotoxicity against human QG56 cells after 4 days	15217287
QG-56	IC50	=	26.0	nM	7.58	Cytotoxicity against human QG-56 cells assessed as cell growth inhibition	33333398
DU-145	IC50	=	72.0	nM	7.14	Cytotoxicity against human DU-145 cells assessed as inhibition of cell growth in...	36631738
HCT-116	IC50	=	160.0	nM	6.8	Cytotoxicity against human HCT-116 cells assessed as inhibition of cell growth i...	36631738

PubMed	DOI	Target Context	# Activities
15217287	10.1021/np030534o	HCT-116	1
15217287	10.1021/np030534o	QG-56	1
33333398	10.1016/j.ejmech.2020.113092	HCT-116	1
33333398	10.1016/j.ejmech.2020.113092	QG-56	1
36631738	10.1021/acs.jnatprod.2c00974	DU-145	1
36631738	10.1021/acs.jnatprod.2c00974	HCT-116	1

Data from ChEMBL 36 via Core Engine