Compound Detail

CHEMBL1825073

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CC(=O)N[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1825073
Phase	Preclinical
Structure Type	MOL
InChI Key	QJDGDXJCCNLPSN-BSMCXZHXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

461.7

MW (Da)

5.70

ALogP

HBA

HBD

69.6

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.94

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	4.94	4.94	11600.0	1
HT-29 CHEMBL384	IC50	4.84	4.84	14500.0	1
A549 CHEMBL392	IC50	4.84	4.84	14500.0	1
PC-3 CHEMBL390	IC50	4.72	4.72	19200.0	1
ADMET CHEMBL612558	IC50	4.72	4.72	19000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	11600.0	nM	4.94	Cytotoxicity against human HepG2 cells assessed as cell viability after 48 hrs b...	21797280
HT-29	IC50	=	14500.0	nM	4.84	Cytotoxicity against human HT-29 cells assessed as cell viability after 48 hrs b...	21797280
A549	IC50	=	14500.0	nM	4.84	Cytotoxicity against human A549 cells assessed as cell viability after 48 hrs by...	21797280
ADMET	IC50	=	19000.0	nM	4.72	Cytotoxicity against human ARPE19 cells assessed as cell viability after 48 hrs ...	21797280
PC-3	IC50	=	19200.0	nM	4.72	Cytotoxicity against human PC3 cells assessed as cell viability after 48 hrs by ...	21797280

PubMed	DOI	Target Context	# Activities
21797280	10.1021/jm200803d	HT-29	2
21797280	10.1021/jm200803d	ADMET	1
21797280	10.1021/jm200803d	HepG2	1
21797280	10.1021/jm200803d	A549	1
21797280	10.1021/jm200803d	PC-3	1

Data from ChEMBL 36 via Core Engine