Compound Detail

CHEMBL244684

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O=C(Nc1ccc2cc3ccc(NC(=O)c4ccc(Cl)cc4)cc3nc2c1)c1ccc(Cl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL244684
Phase	Preclinical
Structure Type	MOL
InChI Key	BIIYPHNKQYUBBO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

486.4

MW (Da)

7.20

ALogP

HBA

HBD

71.1

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Leishmania infantum CHEMBL612848	IC50	6.96	6.83	110.0	2
CHO CHEMBL613853	IC50	6.03	6.03	940.0	1
THP-1 CHEMBL614245	IC50	5.6	5.6	2490.0	1
ADMET CHEMBL612558	IC50	5.27	5.27	5400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Leishmania infantum	IC50	=	110.0	nM	6.96	Antipromastigote activity against Leishmania infantum	17418916
Leishmania infantum	IC50	=	200.0	nM	6.7	Antiamastigote activity against Leishmania infantum	17418916
CHO	IC50	=	940.0	nM	6.03	Phototoxicity in transformed CHO cells after 24 hrs of UV irradiation by WST1 as...	19217190
THP-1	IC50	=	2490.0	nM	5.6	Cytotoxicity against human THP1 cells	17418916
ADMET	IC50	=	5400.0	nM	5.27	Phototoxicity in normal human keratinocytes after 24 hrs of UV irradiation by WS...	19217190

PubMed	DOI	Target Context	# Activities
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	2
19217190	10.1016/j.ejmech.2009.01.010	ADMET	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