Compound Detail

CHEMBL3603952

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C=C1C(=O)O[C@H]2[C@H]1CC/C(C(F)(F)F)=C\CC[C@@]1(C)O[C@@H]21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3603952
Phase	Preclinical
Structure Type	MOL
InChI Key	ALOGSSVOBMQLMA-HIMZRUBOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

302.3

MW (Da)

3.30

ALogP

HBA

HBD

38.8

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	5.7	5.69	2000.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.7	5.7	2000.0	1
C6 CHEMBL614657	IC50	5.52	5.52	3000.0	1

Parameter	Value	Units	Species
T1/2	1.427	hr	Homo sapiens
T1/2	0.3383	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	2000.0	nM	5.7	Cytotoxicity against human KG1a cells	26226279
HL-60	IC50	=	2000.0	nM	5.7	Cytotoxicity against human HL60/A cells	26226279
HL-60	IC50	=	2100.0	nM	5.68	Cytotoxicity against human HL60 cells	26226279
C6	IC50	=	3000.0	nM	5.52	Cytotoxicity against rat C6 cells	26226279

PubMed	DOI	Target Context	# Activities
26226279	10.1021/acs.jmedchem.5b00915	HL-60	2
26226279	10.1021/acs.jmedchem.5b00915	C6	1
26226279	10.1021/acs.jmedchem.5b00915	NON-PROTEIN TARGET	1
26226279	10.1021/acs.jmedchem.5b00915	No relevant target	1
26226279	10.1021/acs.jmedchem.5b00915	Liver microsome	1
26226279	10.1021/acs.jmedchem.5b00915	Plasma	1

Data from ChEMBL 36 via Core Engine