Compound Detail

CHEMBL3786636

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CC(C)NCC(=O)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3786636
Phase	Preclinical
Structure Type	MOL
InChI Key	UBROJUQBKFFRKJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

389.5

MW (Da)

3.47

ALogP

HBA

HBD

74.9

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.73

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.73	5.36	1870.0	2
Bcap37 CHEMBL613842	IC50	5.66	5.66	2210.0	1
Telomerase reverse transcriptase CHEMBL2916	IC50	5.45	5.45	3520.0	1
HepG2 CHEMBL395	IC50	5.22	5.22	6000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	1870.0	nM	5.73	Cytotoxicity against human PC3 cells after 48 hrs by MTT assay	26900656
Bcap37	IC50	=	2210.0	nM	5.66	Cytotoxicity against human Bcap37 cells after 48 hrs by MTT assay	26900656
Telomerase reverse transcriptase	IC50	=	3520.0	nM	5.45	Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA a...	26900656
HepG2	IC50	=	6000.0	nM	5.22	Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay	26900656
NON-PROTEIN TARGET	IC50	=	10300.0	nM	4.99	Cytotoxicity against human MGC803 cells after 48 hrs by MTT assay	26900656

PubMed	DOI	Target Context	# Activities
26900656	10.1016/j.ejmech.2016.02.009	NON-PROTEIN TARGET	2
26900656	10.1016/j.ejmech.2016.02.009	Telomerase reverse transcriptase	1
26900656	10.1016/j.ejmech.2016.02.009	HepG2	1
26900656	10.1016/j.ejmech.2016.02.009	Bcap37	1

Data from ChEMBL 36 via Core Engine