Compound Detail

CHEMBL428219

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CCC(=O)Nc1ccc2cc3ccc(NC(=O)CC)cc3nc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL428219
Phase	Preclinical
Structure Type	MOL
InChI Key	QCOWANICYFQTSJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

321.4

MW (Da)

4.09

ALogP

HBA

HBD

71.1

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ADMET CHEMBL612558	IC50	5.62	5.62	2400.0	1
CHO CHEMBL613853	IC50	5.54	5.54	2900.0	1
Leishmania infantum CHEMBL612848	IC50	5.11	5.11	7700.0	1
THP-1 CHEMBL614245	IC50	4.63	4.63	23200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ADMET	IC50	=	2400.0	nM	5.62	Phototoxicity in normal human keratinocytes after 24 hrs of UV irradiation by WS...	19217190
CHO	IC50	=	2900.0	nM	5.54	Phototoxicity in transformed CHO cells after 24 hrs of UV irradiation by WST1 as...	19217190
Leishmania infantum	IC50	=	7700.0	nM	5.11	Antiamastigote activity against Leishmania infantum	17418916
THP-1	IC50	=	23200.0	nM	4.63	Cytotoxicity against human THP1 cells	17418916

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