Compound Detail

CHEMBL2047410

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CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2047410
Phase	Preclinical
Structure Type	MOL
InChI Key	HBFRBCZKKTVLPR-NSYRIIBJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

454.6

MW (Da)

4.38

ALogP

HBA

HBD

76.1

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C28H38O5
MW	454.61
Aromatic Rings	0
Heavy Atoms	33
NP-Likeness	3.77

Activity Summary

IC50 15 meas. best 6.22

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.22	6.22	600.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.19	6.07	640.0	3
MCF7 CHEMBL387	IC50	5.96	5.5633	1100.0	3
Vero CHEMBL391	IC50	5.82	5.74	1500.0	2
A549 CHEMBL392	IC50	5.82	5.435	1500.0	2
DU-145 CHEMBL613508	IC50	5.75	5.75	1800.0	1
HeLa CHEMBL399	IC50	5.47	5.405	3400.0	2
ADMET CHEMBL612558	IC50	5.39	5.39	4100.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	600.0	nM	6.22	Inhibition of hedgehog/GLI1-mediated transcriptional activity in human HaCaT cel...	26169123
NON-PROTEIN TARGET	IC50	=	640.0	nM	6.19	Cytotoxicity against human CHP100 cells assessed as inhibition of cell survival ...	24625088
NON-PROTEIN TARGET	IC50	=	880.0	nM	6.06	Cytotoxicity against human NCI-H929 cells after 3 days by Alamar blue assay	24625088
MCF7	IC50	=	1100.0	nM	5.96	Cytotoxicity against human MCF7 cells assessed as cell viability after 72 hrs by...	22705001
NON-PROTEIN TARGET	IC50	=	1100.0	nM	5.96	Cytotoxicity against human PANC1 cells after 24 hrs by FMCA	26169123
A549	IC50	=	1500.0	nM	5.82	Cytotoxicity against human A549 cells assessed as cell viability after 72 hrs by...	22705001
Vero	IC50	=	1500.0	nM	5.82	Cytotoxicity against african green monkey Vero cells assessed as cell viability ...	22705001
DU-145	IC50	=	1800.0	nM	5.75	Cytotoxicity against human DU145 cells after 24 hrs by FMCA	26169123
Vero	IC50	=	2200.0	nM	5.66	Cytotoxicity against african green monkey Vero cells assessed as cell viability ...	22705001
MCF7	IC50	=	2800.0	nM	5.55	Cytotoxicity against human MCF7 cells after 24 hrs by FMCA	26169123
HeLa	IC50	=	3400.0	nM	5.47	Cytotoxicity against human HeLa cells assessed as cell viability after 72 hrs by...	22705001
ADMET	IC50	=	4100.0	nM	5.39	Cytotoxicity against mouse C3H10T1/2 cells after 24 hrs by FMCA	26169123
HeLa	IC50	=	4600.0	nM	5.34	Cytotoxicity against human HeLa cells assessed as cell viability after 48 hrs by...	22705001
MCF7	IC50	=	6600.0	nM	5.18	Cytotoxicity against human MCF7 cells assessed as cell viability after 48 hrs by...	22705001
A549	IC50	=	9000.0	nM	5.05	Cytotoxicity against human A549 cells assessed as cell viability after 48 hrs by...	22705001

Literature References

PubMed	DOI	Target Context	# Activities
22705001	10.1016/j.ejmech.2012.05.032	HeLa	13
22705001	10.1016/j.ejmech.2012.05.032	Vero	3
22705001	10.1016/j.ejmech.2012.05.032	Caspase-3	3
24625088	10.1021/jm401279n	NON-PROTEIN TARGET	3
22705001	10.1016/j.ejmech.2012.05.032	A549	2
22705001	10.1016/j.ejmech.2012.05.032	MCF7	2
26169123	10.1016/j.bmcl.2015.06.081	HaCaT	2
26169123	10.1016/j.bmcl.2015.06.081	PANC-1	2
24625088	10.1021/jm401279n	Heat shock 70 kDa protein 6	1
26169123	10.1016/j.bmcl.2015.06.081	DU-145	1
26169123	10.1016/j.bmcl.2015.06.081	NON-PROTEIN TARGET	1
26169123	10.1016/j.bmcl.2015.06.081	Unchecked	1
26169123	10.1016/j.bmcl.2015.06.081	MCF7	1
26169123	10.1016/j.bmcl.2015.06.081	ADMET	1

Data from ChEMBL 36 via Core Engine