Compound Detail

CHEMBL3356002

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Cc1cc(Nc2nc3ccccc3[nH]2)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3356002
Phase	Preclinical
Structure Type	MOL
InChI Key	UMVDHPFXGXTJAT-NRFANRHFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

542.6

MW (Da)

6.58

ALogP

HBA

HBD

112.7

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase/endoribonuclease IRE1 CHEMBL1163101	IC50	8.29	8.29	5.1	1
HT-1080 CHEMBL614580	IC50	7.89	7.89	13.0	1
Mitogen-activated protein kinase 10 CHEMBL2637	IC50	7.7	7.7	20.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase/endoribonuclease IRE1	IC50	=	5.1	nM	8.29	Inhibition of human IRE1alpha using 5'[6FAM]-GAGUCCGCAGCACUC-[BHQ1]3' substrate ...	25589933
HT-1080	IC50	=	13.0	nM	7.89	Inhibition of human XBP1 splicing in human HT1080-CMV-XBP1-Luciferase cells asse...	25589933
Mitogen-activated protein kinase 10	IC50	=	20.0	nM	7.7	Inhibition of human wild type JNK3 using biotinylated ATF2 substrate assessed as...	25589933

PubMed	DOI	Target Context	# Activities
25589933	10.1021/ml500315b	Serine/threonine-protein kinase/endoribonuclease IRE1	1
25589933	10.1021/ml500315b	Unchecked	1
25589933	10.1021/ml500315b	Mitogen-activated protein kinase 10	1
25589933	10.1021/ml500315b	HT-1080	1

Data from ChEMBL 36 via Core Engine