Compound Detail

CHEMBL3735619

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CCC1=C[C@@H]2C[C@](C(=O)OC)(c3c(OC)cc(N)cc3OC)c3[nH]c4ccccc4c3CC[N@@+](CC(=O)/C=C/c3ccc4ccccc4c3)(C1)C2.[Br-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3735619
Phase	Preclinical
Structure Type	MOL
InChI Key	BVTNKLUBQAIYMM-ZMTVDBIUSA-M
Parent Compound	CHEMBL3736533
Active Moiety	CHEMBL3736533

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

684.9

MW (Da)

7.39

ALogP

HBA

HBD

103.6

PSA (Å²)

0.06

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
KB CHEMBL398	IC50	5.38	5.38	4160.0	1
Lu1 CHEMBL613290	IC50	5.08	5.08	8340.0	1
HepG2 CHEMBL395	IC50	4.96	4.96	10900.0	1
MCF7 CHEMBL387	IC50	4.92	4.92	11900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
KB	IC50	=	4160.0	nM	5.38	Cytotoxicity against human KB cells after 72 hrs by SRB assay	26522953
Lu1	IC50	=	8340.0	nM	5.08	Cytotoxicity against human Lu1 cells after 72 hrs by SRB assay	26522953
HepG2	IC50	=	10900.0	nM	4.96	Cytotoxicity against human HepG2 cells after 72 hrs by SRB assay	26522953
MCF7	IC50	=	11900.0	nM	4.92	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