Compound Detail

CHEMBL2147890

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C#CCOC(=O)CC1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3cccc(N)c3)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2147890
Phase	Preclinical
Structure Type	MOL
InChI Key	QPTBMGMGKSGHHX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

416.4

MW (Da)

2.33

ALogP

HBA

HBD

113.9

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	6.29	6.1	510.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.27	6.015	540.0	2
HL60/MX2 CHEMBL4296431	IC50	6.21	6.21	620.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	510.0	nM	6.29	Antiproliferative activity against human HL-60 cells assessed as reduction in ce...	37690265
NON-PROTEIN TARGET	IC50	=	540.0	nM	6.27	Cytotoxicity against human HL60/MX2 cells assessed as cell growth inhibition aft...	26867486
HL60/MX2	IC50	=	620.0	nM	6.21	Cytotoxicity against human HL60/MX2 assessed as inhibition of cell growth incuba...	37690265
HL-60	IC50	=	1240.0	nM	5.91	Cytotoxicity against human HL60 cells assessed as cell viability after 48 hrs by...	22582991
NON-PROTEIN TARGET	IC50	=	1730.0	nM	5.76	Cytotoxicity against human HL60 cells assessed as cell growth inhibition after 4...	26867486

PubMed	DOI	Target Context	# Activities
26867486	10.1016/j.bmc.2016.01.056	NON-PROTEIN TARGET	2
22582991	10.1021/jm300515q	HL-60	1
26867486	10.1016/j.bmc.2016.01.056	HL-60	1
37690265	10.1016/j.ejmech.2023.115792	HL-60	1
37690265	10.1016/j.ejmech.2023.115792	HL60/MX2	1

Data from ChEMBL 36 via Core Engine