Compound Detail

CHEMBL3735398

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CCC1=C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3c(OC)cc(N)cc3OC)C2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3735398
Phase	Preclinical
Structure Type	MOL
InChI Key	NIDKKAZLKCGSCN-XBBWARJSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

489.6

MW (Da)

4.44

ALogP

HBA

HBD

89.8

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.94

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
KB CHEMBL398	IC50	4.94	4.94	11500.0	1
Lu1 CHEMBL613290	IC50	4.71	4.71	19400.0	1
HepG2 CHEMBL395	IC50	4.69	4.69	20400.0	1
MCF7 CHEMBL387	IC50	4.68	4.68	21000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
KB	IC50	=	11500.0	nM	4.94	Cytotoxicity against human KB cells after 72 hrs by SRB assay	26522953
Lu1	IC50	=	19400.0	nM	4.71	Cytotoxicity against human Lu1 cells after 72 hrs by SRB assay	26522953
HepG2	IC50	=	20400.0	nM	4.69	Cytotoxicity against human HepG2 cells after 72 hrs by SRB assay	26522953
MCF7	IC50	=	21000.0	nM	4.68	Cytotoxicity against human MCF7 cells after 72 hrs by SRB assay	26522953

PubMed	DOI	Target Context	# Activities
26522953	10.1016/j.bmcl.2015.10.040	KB	1
26522953	10.1016/j.bmcl.2015.10.040	Lu1	1
26522953	10.1016/j.bmcl.2015.10.040	HepG2	1
26522953	10.1016/j.bmcl.2015.10.040	MCF7	1

Data from ChEMBL 36 via Core Engine