Compound Detail

CHEMBL2071237

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COC(=O)[C@H](N)Cc1cn(C2=C(C)C(=O)C(O)=C([C@H](C)CCC=C(C)C)C2=O)c2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2071237
Phase	Preclinical
Structure Type	MOL
InChI Key	DHQZWGVBMNUZPI-OXQOHEQNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

464.6

MW (Da)

4.26

ALogP

HBA

HBD

111.6

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Brain CHEMBL613617	IC50	5.25	5.25	5564.0	1
K562 CHEMBL385	IC50	5.0	5.0	10000.0	1
PC-3 CHEMBL390	IC50	4.94	4.94	11600.0	1
HCT-15 CHEMBL612263	IC50	4.72	4.72	19200.0	1
SK-LU-1 CHEMBL614913	IC50	4.68	4.68	21100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Brain	IC50	=	5564.0	nM	5.25	Antioxidant activity in Wistar rat brain homogenates assessed as inhibition of l...	22858298
K562	IC50	=	10000.0	nM	5.0	Cytotoxicity against human K562 cells after 48 hrs by SRB assay	22858298
PC-3	IC50	=	11600.0	nM	4.94	Cytotoxicity against human PC3 cells after 48 hrs by SRB assay	22858298
HCT-15	IC50	=	19200.0	nM	4.72	Cytotoxicity against human HCT15 cells after 48 hrs by SRB assay	22858298
SK-LU-1	IC50	=	21100.0	nM	4.68	Cytotoxicity against human SKLU1 cells after 48 hrs by SRB assay	22858298

PubMed	DOI	Target Context	# Activities
22858298	10.1016/j.bmc.2012.07.027	Brain	6
22858298	10.1016/j.bmc.2012.07.027	PC-3	1
22858298	10.1016/j.bmc.2012.07.027	K562	1
22858298	10.1016/j.bmc.2012.07.027	HCT-15	1
22858298	10.1016/j.bmc.2012.07.027	SK-LU-1	1

Data from ChEMBL 36 via Core Engine