Compound Detail

CHEMBL4448405

Enter ChEMBL ID:

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

CC1(C)OC2=C(CC1I)C(=O)C(=O)c1ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4448405
Phase	Preclinical
Structure Type	MOL
InChI Key	OAYAUCMPKAGALG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

368.2

MW (Da)

3.17

ALogP

HBA

HBD

43.4

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C15H13IO3
MW	368.17
Aromatic Rings	1
Heavy Atoms	19
NP-Likeness	1.28

Activity Summary

IC50 14 meas. best 7.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SCC-4 CHEMBL1075570	IC50	7.7	7.7	20.0	1
SCC-9 CHEMBL1075571	IC50	7.7	7.7	20.0	1
HL-60 CHEMBL383	IC50	7.7	7.7	20.0	1
HT-29 CHEMBL384	IC50	7.7	7.7	20.0	1
K562 CHEMBL385	IC50	7.7	7.7	20.0	1
HCT-116 CHEMBL394	IC50	7.7	7.7	20.0	1
HepG2 CHEMBL395	IC50	7.7	7.7	20.0	1
HSC-3 CHEMBL612279	IC50	7.7	7.7	20.0	1
Unchecked CHEMBL612545	IC50	7.7	7.7	20.0	3
SCC-15 CHEMBL614899	IC50	7.7	7.7	20.0	1
SCC-25 CHEMBL614901	IC50	7.7	7.7	20.0	1
Plasmodium falciparum CHEMBL364	IC50	4.8	4.8	15800.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HSC-3	IC50	=	20.0	nM	7.7	Cytotoxicity against human HSC-3 cells assessed as reduction in cell viability i...	33158575
SCC-4	IC50	=	20.0	nM	7.7	Cytotoxicity against human SCC-4 cells assessed as reduction in cell viability i...	33158575
SCC-9	IC50	=	20.0	nM	7.7	Cytotoxicity against human SCC-9 cells assessed as reduction in cell viability i...	33158575
SCC-15	IC50	=	20.0	nM	7.7	Cytotoxicity against human SCC-15 cells assessed as reduction in cell viability ...	33158575
SCC-25	IC50	=	20.0	nM	7.7	Cytotoxicity against human SCC-25 cells assessed as reduction in cell viability ...	33158575
HepG2	IC50	=	20.0	nM	7.7	Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i...	33158575
HL-60	IC50	=	20.0	nM	7.7	Cytotoxicity against human HL-60 cells assessed as reduction in cell viability i...	33158575
K562	IC50	=	20.0	nM	7.7	Cytotoxicity against human K562 cells assessed as reduction in cell viability in...	33158575
Unchecked	IC50	=	20.0	nM	7.7	Cytotoxicity against human AGP01 cells assessed as reduction in cell viability i...	33158575
Unchecked	IC50	=	20.0	nM	7.7	Cytotoxicity against human ACP02 cells assessed as reduction in cell viability i...	33158575
Unchecked	IC50	=	20.0	nM	7.7	Cytotoxicity against human ACP03 cells assessed as reduction in cell viability i...	33158575
HT-29	IC50	=	20.0	nM	7.7	Cytotoxicity against human HT-29 cells assessed as reduction in cell viability i...	33158575
HCT-116	IC50	=	20.0	nM	7.7	Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability...	33158575
Plasmodium falciparum	IC50	=	15800.0	nM	4.8	Antimalarial activity against Plasmodium falciparum W2 incubated for 24 hrs	33333397

Literature References

PubMed	DOI	Target Context	# Activities
31378595	10.1016/j.bmc.2019.07.045	Mycobacterium tuberculosis	3
31378595	10.1016/j.bmc.2019.07.045	Unchecked	3
33158575	10.1016/j.ejmech.2020.112962	Unchecked	3
31378595	10.1016/j.bmc.2019.07.045	J774.A1	1
33158575	10.1016/j.ejmech.2020.112962	HSC-3	1
33158575	10.1016/j.ejmech.2020.112962	SCC-4	1
33158575	10.1016/j.ejmech.2020.112962	SCC-9	1
33158575	10.1016/j.ejmech.2020.112962	SCC-15	1
33158575	10.1016/j.ejmech.2020.112962	SCC-25	1
33158575	10.1016/j.ejmech.2020.112962	HepG2	1
33158575	10.1016/j.ejmech.2020.112962	HL-60	1
33158575	10.1016/j.ejmech.2020.112962	K562	1
33158575	10.1016/j.ejmech.2020.112962	HT-29	1
33158575	10.1016/j.ejmech.2020.112962	HCT-116	1
33158575	10.1016/j.ejmech.2020.112962	ADMET	1
33333397	10.1016/j.ejmech.2020.113084	Plasmodium falciparum	1

Data from ChEMBL 36 via Core Engine