Compound Detail

CHEMBL597807

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CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@H]1CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2OC(=O)CN1CCCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL597807
Phase	Preclinical
Structure Type	MOL
InChI Key	PECXKKCVUYLETL-BSZJEPEUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

471.6

MW (Da)

1.75

ALogP

HBA

HBD

93.4

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.49

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.49	7.2675	32.2	4
MEF CHEMBL614342	IC50	4.96	4.96	11000.0	1
ADMET CHEMBL612558	IC50	4.94	4.94	11400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	32.2	nM	7.49	Cytotoxicity against human KBM5 cells harboring wild type Bcr-Abl after 72 hrs b...	20149665
NON-PROTEIN TARGET	IC50	=	45.4	nM	7.34	Cytotoxicity against imatinib-resistant human KBM5 cells harboring Bcr-Abl T315I...	20149665
NON-PROTEIN TARGET	IC50	=	73.0	nM	7.14	Cytotoxicity against mouse 32D cells harboring wild type Bcr-Abl after 72 hrs by...	20149665
NON-PROTEIN TARGET	IC50	=	80.0	nM	7.1	Cytotoxicity against imatinib-resistant mouse 32D cells harboring Bcr-Abl T315I ...	20149665
MEF	IC50	=	11000.0	nM	4.96	Cytotoxicity against MEF after 72 hrs by MTS assay	20149665
ADMET	IC50	=	11400.0	nM	4.94	Cytotoxicity against NHFB after 72 hrs by MTS assay	20149665

PubMed	DOI	Target Context	# Activities
20149665	10.1016/j.bmc.2010.01.052	Molecular identity unknown	6
20149665	10.1016/j.bmc.2010.01.052	NON-PROTEIN TARGET	6
20149665	10.1016/j.bmc.2010.01.052	Unchecked	5
20149665	10.1016/j.bmc.2010.01.052	KBM5	2
20149665	10.1016/j.bmc.2010.01.052	ADMET	1
20149665	10.1016/j.bmc.2010.01.052	MEF	1

Data from ChEMBL 36 via Core Engine