Compound Detail

CHEMBL5280267

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CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)CCCCCCCNc6ccc([N+](=O)[O-])c7nonc67)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5280267
Phase	Preclinical
Structure Type	MOL
InChI Key	ODTZTKSMBSDYFO-AGNMMRFXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

867.1

MW (Da)

11.31

ALogP

HBA

HBD

166.9

PSA (Å²)

0.05

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C51H70N4O8
MW	867.14
Aromatic Rings	3
Heavy Atoms	63
NP-Likeness	1.34

Activity Summary

IC50 3 meas. best 4.02

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	4.02	4.02	95300.0	1
B16-F10 CHEMBL612656	IC50	4.01	4.01	96800.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	95300.0	nM	4.02	Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i...	36542806
B16-F10	IC50	=	96800.0	nM	4.01	Cytotoxicity against mouse B16-F10 cells assessed as reduction in cell viability...	36542806

Literature References

PubMed	DOI	Target Context	# Activities
36542806	10.1021/acs.jnatprod.2c00880	B16-F10	1
36542806	10.1021/acs.jnatprod.2c00880	HT-29	1
36542806	10.1021/acs.jnatprod.2c00880	HepG2	1

Data from ChEMBL 36 via Core Engine