Compound Detail

CHEMBL4283627

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COc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)CCC(=O)O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4283627
Phase	Preclinical
Structure Type	MOL
InChI Key	VUPKWDIIYDMNQQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

431.3

MW (Da)

4.00

ALogP

HBA

HBD

79.2

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ZR-75-30 CHEMBL1075613	IC50	4.72	4.72	19000.0	1
HCT-116 CHEMBL394	IC50	4.43	4.43	37000.0	1
A549 CHEMBL392	IC50	4.1	4.1	79000.0	1
Unchecked CHEMBL612545	IC50	4.04	4.04	92300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ZR-75-30	IC50	=	19000.0	nM	4.72	Antiproliferative activity against human ZR-7530 cells after 72 hrs by MTT assay	30109001
HCT-116	IC50	=	37000.0	nM	4.43	Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay	30109001
A549	IC50	=	79000.0	nM	4.1	Antiproliferative activity against human A549 cells after 72 hrs by MTT assay	30109001
Unchecked	IC50	=	92300.0	nM	4.04	Inhibition of recombinant Candida albicans SAP2 using Dabcyl-Arg-Lys-Pro-Ala-Leu...	32623209

PubMed	DOI	Target Context	# Activities
30109001	10.1039/C8MD00219C	Unchecked	1
30109001	10.1039/C8MD00219C	A549	1
30109001	10.1039/C8MD00219C	HCT-116	1
30109001	10.1039/C8MD00219C	ZR-75-30	1
32623209	10.1016/j.ejmech.2020.112515	Unchecked	1

Data from ChEMBL 36 via Core Engine