Compound Detail

CHEMBL1213862

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=C1NC(=O)/C(=C2/C(=O)Nc3ccccc32)S1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1213862
Phase	Preclinical
Structure Type	MOL
InChI Key	SKRVRVSQHUZLBW-FPLPWBNLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

246.2

MW (Da)

1.33

ALogP

HBA

HBD

75.3

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 5.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.55	4.45	2800.0	5
LoVo CHEMBL614721	IC50	5.28	5.28	5200.0	1
Mitogen-activated protein kinase 10 CHEMBL2637	IC50	5.18	5.18	6570.0	1
Plasmodium falciparum CHEMBL364	IC50	4.72	4.72	19000.0	1
A549 CHEMBL392	IC50	4.22	4.22	60700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	2800.0	nM	5.55	Antiproliferative activity against apoptosis sensitive mouse B16F10 cells after ...	26883150
LoVo	IC50	=	5200.0	nM	5.28	Antiproliferative activity against human LoVo cells after 72 hrs by MTT assay	26883150
Mitogen-activated protein kinase 10	IC50	=	6570.0	nM	5.18	Inhibition of recombinant human full-length JNK3 using ATF2 as substrate measure...	31268308
Plasmodium falciparum	IC50	=	19000.0	nM	4.72	Antimicrobial activity against Plasmodium falciparum	20185316
NON-PROTEIN TARGET	IC50	=	38000.0	nM	4.42	Antiproliferative activity against apoptosis resistant human OE21 cells after 72...	26883150
A549	IC50	=	60700.0	nM	4.22	Antiproliferative activity against apoptosis resistant human A549 cells after 72...	26883150
NON-PROTEIN TARGET	IC50	=	67500.0	nM	4.17	Antiproliferative activity against apoptosis sensitive human PC3 cells after 72 ...	26883150
NON-PROTEIN TARGET	IC50	=	86400.0	nM	4.06	Antiproliferative activity against apoptosis resistant human U373 cells after 72...	26883150
NON-PROTEIN TARGET	IC50	=	89700.0	nM	4.05	Antiproliferative activity against apoptosis sensitive human Hs683 cells after 7...	26883150

PubMed	DOI	Target Context	# Activities
26883150	10.1016/j.bmcl.2016.02.015	NON-PROTEIN TARGET	5
31268308	10.1021/acs.jmedchem.9b00537	Mitogen-activated protein kinase 10	2
20185316	10.1016/j.bmc.2010.01.068	Plasmodium falciparum	1
26883150	10.1016/j.bmcl.2016.02.015	A549	1
26883150	10.1016/j.bmcl.2016.02.015	SK-MEL-28	1
26883150	10.1016/j.bmcl.2016.02.015	MCF7	1
26883150	10.1016/j.bmcl.2016.02.015	LoVo	1

Data from ChEMBL 36 via Core Engine