Compound Detail

CHEMBL1950947

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O=C(O)/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)c(O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1950947
Phase	Preclinical
Structure Type	MOL
InChI Key	NZYFAKFZVZGYPT-QHHAFSJGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

390.5

MW (Da)

5.33

ALogP

HBA

HBD

77.8

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.2	7.2	63.0	1
OCI-AML2 CHEMBL2366220	IC50	6.85	6.85	140.0	1
MOLT-4 CHEMBL614177	IC50	6.8	6.8	160.0	1
K562 CHEMBL385	IC50	6.17	6.17	670.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	63.0	nM	7.2	Antiproliferative activity against mouse MMTV-Wnt-1 cells assessed as cell viabi...	22136251
OCI-AML2	IC50	=	140.0	nM	6.85	Antiproliferative activity against human OCI-AML2 cells assessed as cell viabili...	22136251
MOLT-4	IC50	=	160.0	nM	6.8	Antiproliferative activity against human MOLT4 cells assessed as cell viability ...	22136251
K562	IC50	=	670.0	nM	6.17	Antiproliferative activity against human K562 cells assessed as cell viability a...	22136251

PubMed	DOI	Target Context	# Activities
22136251	10.1021/jm2011436	KG-1	4
22136251	10.1021/jm2011436	K562	2
22136251	10.1021/jm2011436	OCI-AML2	2
22136251	10.1021/jm2011436	MOLT-4	2
22136251	10.1021/jm2011436	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine