Compound Detail

CHEMBL4214496

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O=C(NC(CO)Cc1ccccc1)c1cc2cc(Cl)ccc2[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4214496
Phase	Preclinical
Structure Type	MOL
InChI Key	RMGBACQDIOIZHJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

328.8

MW (Da)

3.15

ALogP

HBA

HBD

65.1

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 6.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	6.1	6.1	800.0	1
MCF7 CHEMBL387	IC50	5.85	5.85	1400.0	1
A549 CHEMBL392	IC50	5.72	5.72	1900.0	1
HT-29 CHEMBL384	IC50	5.62	5.62	2400.0	1
PC-3 CHEMBL390	IC50	5.62	5.62	2400.0	1
MIA PaCa-2 CHEMBL614725	IC50	5.58	5.58	2600.0	1
Serine/threonine-protein kinase B-raf CHEMBL2331061	IC50	5.32	5.32	4800.0	1
Unchecked CHEMBL612545	IC50	4.95	4.95	11330.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	800.0	nM	6.1	Inhibition of His6-tagged EGFR (unknown origin) cytoplasmic domain expressed in ...	29407956
MCF7	IC50	=	1400.0	nM	5.85	Antiproliferative activity human MCF7 cells after 48 hrs by propidium iodide sta...	29407956
A549	IC50	=	1900.0	nM	5.72	Antiproliferative activity human A549 cells after 48 hrs by propidium iodide sta...	29407956
PC-3	IC50	=	2400.0	nM	5.62	Antiproliferative activity human PC3 cells after 48 hrs by propidium iodide stai...	29407956
HT-29	IC50	=	2400.0	nM	5.62	Antiproliferative activity human HT-29 cells after 48 hrs by propidium iodide st...	29407956
MIA PaCa-2	IC50	=	2600.0	nM	5.58	Antiproliferative activity human MIAPaCa2 cells after 48 hrs by propidium iodide...	29407956
Serine/threonine-protein kinase B-raf	IC50	=	4800.0	nM	5.32	Inhibition of mouse full-length GST-tagged BRAF V600E mutant using recombinant h...	29407956
Unchecked	IC50	=	11330.0	nM	4.95	Inhibition of ROS generation in human PMN after 50 mins by luminol-based chemilu...	29407956

PubMed	DOI	Target Context	# Activities
29407956	10.1016/j.ejmech.2018.01.042	Unchecked	7
29407956	10.1016/j.ejmech.2018.01.042	No relevant target	3
29407956	10.1016/j.ejmech.2018.01.042	MCF7	1
29407956	10.1016/j.ejmech.2018.01.042	A549	1
29407956	10.1016/j.ejmech.2018.01.042	PC-3	1
29407956	10.1016/j.ejmech.2018.01.042	MCF-10A	1
29407956	10.1016/j.ejmech.2018.01.042	MIA PaCa-2	1
29407956	10.1016/j.ejmech.2018.01.042	HT-29	1
29407956	10.1016/j.ejmech.2018.01.042	Tubulin	1
29407956	10.1016/j.ejmech.2018.01.042	Epidermal growth factor receptor	1
29407956	10.1016/j.ejmech.2018.01.042	Serine/threonine-protein kinase B-raf	1

Data from ChEMBL 36 via Core Engine