Compound Detail

CHEMBL129313

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COC(=O)C(C)NP(=O)(OCC1C=CC(Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(C(C)=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL129313
Phase	Preclinical
Structure Type	MOL
InChI Key	UUKKTLIIMIUINR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

521.5

MW (Da)

1.73

ALogP

HBA

HBD

155.0

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 7.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	EC50	7.3	7.0867	50.0	3
C3H/3T3 CHEMBL614372	EC50	4.89	4.89	13000.0	1

Parameter	Value	Units	Species
T1/2	150.0	hr	-
T1/2	301.0	hr	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CCRF-CEM	EC50	=	50.0	nM	7.3	In vitro effective compound concentration required to protect CEM/TK cells again...	9986709
CCRF-CEM	EC50	=	100.0	nM	7.0	In vitro effective compound concentration required to protect CEM/O cells agains...	9986709
CCRF-CEM	EC50	=	110.0	nM	6.96	In vitro effective compound concentration required to protect CEM/O cells agains...	9986709
C3H/3T3	EC50	=	13000.0	nM	4.89	In vitro effective compound concentration required to protect against MSV-induce...	9986709

PubMed	DOI	Target Context	# Activities
9986709	10.1021/jm9803931	CCRF-CEM	4
9986709	10.1021/jm9803931	C3H/3T3	2
9986709	10.1021/jm9803931	ADMET	2
9986709	10.1021/jm9803931	No relevant target	1

Data from ChEMBL 36 via Core Engine