Compound Detail

CHEMBL1078744

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CC(=O)O[C@@H]1OCC2[C@@H](OC(C)=O)C[C@H]3[C@]4(C)CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@H]21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1078744
Phase	Preclinical
Structure Type	MOL
InChI Key	LSPHATVUSGHNSI-XXAWDAPNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

490.7

MW (Da)

5.11

ALogP

HBA

HBD

82.1

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BT-549 CHEMBL614072	IC50	4.8	4.8	15900.0	1
SK-OV-3 CHEMBL614925	IC50	4.74	4.74	18300.0	1
Vero CHEMBL391	IC50	4.43	4.43	36700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BT-549	IC50	=	15900.0	nM	4.8	Cytotoxicity against human BT549 cells after 48 hrs by Neutral red assay	19658408
SK-OV-3	IC50	=	18300.0	nM	4.74	Cytotoxicity against human SKOV3 cells after 48 hrs by Neutral red assay	19658408
Vero	IC50	=	36700.0	nM	4.43	Cytotoxicity against african green monkey Vero cells after 48 hrs by Neutral red...	19658408

PubMed	DOI	Target Context	# Activities
19658408	10.1021/np900326a	SK-OV-3	1
19658408	10.1021/np900326a	SK-MEL	1
19658408	10.1021/np900326a	BT-549	1
19658408	10.1021/np900326a	Vero	1
19658408	10.1021/np900326a	Staphylococcus aureus	1
19658408	10.1021/np900326a	Mycobacterium intracellulare	1

Data from ChEMBL 36 via Core Engine