Compound Detail

CHEMBL4797985

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COc1ccccc1-c1csc2cnc(Nc3ccc(NC(=O)CN)cc3)nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4797985
Phase	Preclinical
Structure Type	MOL
InChI Key	YSSRLUNVDUOKSW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

405.5

MW (Da)

4.01

ALogP

HBA

HBD

102.2

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.84

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Focal adhesion kinase 1 CHEMBL2695	IC50	6.84	6.84	143.6	1
U-87 MG CHEMBL614247	IC50	6.68	6.68	210.0	1
A549 CHEMBL392	IC50	5.71	5.71	1950.0	1
MDA-MB-231 CHEMBL400	IC50	5.56	5.56	2770.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Focal adhesion kinase 1	IC50	=	143.6	nM	6.84	Inhibition of N-terminal GST-fused human truncated FAK (376 to 1052 residues) ex...	31923858
U-87 MG	IC50	=	210.0	nM	6.68	Antiproliferative activity against human U-87MG cells assessed as inhibition of ...	31923858
A549	IC50	=	1950.0	nM	5.71	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	31923858
MDA-MB-231	IC50	=	2770.0	nM	5.56	Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition...	31923858

PubMed	DOI	Target Context	# Activities
31923858	10.1016/j.ejmech.2019.112024	Focal adhesion kinase 1	1
31923858	10.1016/j.ejmech.2019.112024	U-87 MG	1
31923858	10.1016/j.ejmech.2019.112024	A549	1
31923858	10.1016/j.ejmech.2019.112024	MDA-MB-231	1

Data from ChEMBL 36 via Core Engine