Compound Detail

CHEMBL4853091

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CC(C)C[C@H](N)C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4853091
Phase	Preclinical
Structure Type	MOL
InChI Key	KBDFGQXRTCSUMA-ZJMJUOKVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

527.8

MW (Da)

6.64

ALogP

HBA

HBD

70.8

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
T-24 CHEMBL614774	IC50	5.05	5.05	8830.0	1
K562 CHEMBL385	IC50	4.98	4.98	10470.0	1
MKN-45 CHEMBL614354	IC50	4.98	4.98	10410.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
T-24	IC50	=	8830.0	nM	5.05	Cytotoxicity against human T24 cells assessed as inhibition of cell growth incub...	33740546
K562	IC50	=	10470.0	nM	4.98	Cytotoxicity against human K562 cells assessed as inhibition of cell growth incu...	33740546
MKN-45	IC50	=	10410.0	nM	4.98	Cytotoxicity against human MNK45 cells assessed as inhibition of cell growth inc...	33740546

PubMed	DOI	Target Context	# Activities
33740546	10.1016/j.ejmech.2021.113361	K562	1
33740546	10.1016/j.ejmech.2021.113361	T-24	1
33740546	10.1016/j.ejmech.2021.113361	MKN-45	1
33740546	10.1016/j.ejmech.2021.113361	HepG2	1
33740546	10.1016/j.ejmech.2021.113361	A549	1
33740546	10.1016/j.ejmech.2021.113361	MCF7	1

Data from ChEMBL 36 via Core Engine