Compound Detail

CHEMBL1689802

MURRAYANINE

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COc1cc(C=O)cc2c1[nH]c1ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1689802
Name	MURRAYANINE
Phase	Preclinical
Structure Type	MOL
InChI Key	FWNZQNAJETXQPP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

225.2

MW (Da)

3.14

ALogP

HBA

HBD

42.1

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 5.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.46	5.435	3500.0	2
NCI-H187 CHEMBL2366276	IC50	4.94	4.94	11450.0	1
KB CHEMBL398	IC50	4.14	4.14	72230.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	3500.0	nM	5.46	Antiinflammatory activity in human neutrophil assessed as inhibition of FMLP/CB-...	24798144
NON-PROTEIN TARGET	IC50	=	3900.0	nM	5.41	Antiinflammatory activity in human neutrophil assessed as inhibition of FMLP/CB-...	24798144
NCI-H187	IC50	=	11450.0	nM	4.94	Cytotoxicity against human NCI-H187 by resazurin microplate assay	21302964
KB	IC50	=	72230.0	nM	4.14	Cytotoxicity against human KB cells by resazurin microplate assay	21302964

PubMed	DOI	Target Context	# Activities
22372931	10.1021/np200919a	PC-12	3
24798144	10.1021/np500088u	NON-PROTEIN TARGET	2
21302964	10.1021/np100654m	NCI-H187	1
21302964	10.1021/np100654m	KB	1
21302964	10.1021/np100654m	Vero	1

Data from ChEMBL 36 via Core Engine