Compound Detail

CHEMBL3765382

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N=C(NCCCCCN)c1ccc(OCCCCCOc2ccc(C(=N)NCCCCCN)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3765382
Phase	Preclinical
Structure Type	MOL
InChI Key	IYWFQSSPAARIAT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

510.7

MW (Da)

4.40

ALogP

HBA

HBD

142.3

PSA (Å²)

0.09

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 4.48

IC50 1 meas. best 4.29

Kd 1 meas. best 5.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein S100-B CHEMBL3763006	Kd	5.34	5.34	4600.0	1
NON-PROTEIN TARGET CHEMBL3879801	EC50	4.48	4.455	33300.0	2
Protein S100-B CHEMBL3763006	IC50	4.29	4.29	51100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein S100-B	Kd	=	4600.0	nM	5.34	Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by Nikol...	26727270
NON-PROTEIN TARGET	EC50	=	33300.0	nM	4.48	Growth inhibition of human WM115 cells expressing low levels of S100-B by SYBR G...	26727270
NON-PROTEIN TARGET	EC50	=	37100.0	nM	4.43	Growth inhibition of human WM115 cells expressing high levels of S100-B by SYBR ...	26727270
Protein S100-B	IC50	=	51100.0	nM	4.29	Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by fluor...	26727270

PubMed	DOI	Target Context	# Activities
26727270	10.1021/acs.jmedchem.5b01369	NON-PROTEIN TARGET	2
26727270	10.1021/acs.jmedchem.5b01369	Protein S100-B	2

Data from ChEMBL 36 via Core Engine