Compound Detail

CHEMBL244308

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O=C(Nc1ccc2cc3ccc(NC(=O)c4ccccc4)cc3nc2c1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL244308
Phase	Preclinical
Structure Type	MOL
InChI Key	RBFKXDHQBVIKSO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

417.5

MW (Da)

5.89

ALogP

HBA

HBD

71.1

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CHO CHEMBL613853	IC50	6.58	5.6	260.0	2
ADMET CHEMBL612558	IC50	6.48	6.48	330.0	1
Leishmania infantum CHEMBL612848	IC50	5.96	5.665	1100.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CHO	IC50	=	260.0	nM	6.58	Phototoxicity in transformed CHO cells after 24 hrs of UV irradiation by WST1 as...	19217190
ADMET	IC50	=	330.0	nM	6.48	Phototoxicity in normal human keratinocytes after 24 hrs of UV irradiation by WS...	19217190
Leishmania infantum	IC50	=	1100.0	nM	5.96	Antiamastigote activity against Leishmania infantum	17418916
Leishmania infantum	IC50	=	4310.0	nM	5.37	Antipromastigote activity against Leishmania infantum	17418916
CHO	IC50	=	23800.0	nM	4.62	Phototoxicity in transformed CHO cells after 24 hrs incubation in dark by WST1 a...	19217190

PubMed	DOI	Target Context	# Activities
19217190	10.1016/j.ejmech.2009.01.010	CHO	3
19217190	10.1016/j.ejmech.2009.01.010	ADMET	3
17418916	10.1016/j.ejmech.2007.02.010	Leishmania infantum	2
17418916	10.1016/j.ejmech.2007.02.010	Unchecked	2
19217190	10.1016/j.ejmech.2009.01.010	CHO-K1	2
17418916	10.1016/j.ejmech.2007.02.010	THP-1	1

Data from ChEMBL 36 via Core Engine