Compound Detail

CHEMBL4580757

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Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC2=C/C(=N/O)c3ccccc3C2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4580757
Phase	Preclinical
Structure Type	MOL
InChI Key	JPBDNMGUQWEMSD-DJZNWEJSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

425.5

MW (Da)

4.09

ALogP

HBA

HBD

90.8

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	5.89	5.89	1290.0	1
SK-OV-3 CHEMBL614925	IC50	5.56	5.56	2750.0	1
Indoleamine 2,3-dioxygenase 1 CHEMBL4685	IC50	5.49	5.49	3210.0	1
A549 CHEMBL392	IC50	5.45	5.45	3540.0	1
HCT-116 CHEMBL394	IC50	5.41	5.41	3860.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	1290.0	nM	5.89	Cytotoxicity against human HepG2 cells assessed as cell growth inhibition after ...	31999451
SK-OV-3	IC50	=	2750.0	nM	5.56	Cytotoxicity against human SKOV3 cells assessed as cell growth inhibition after ...	31999451
Indoleamine 2,3-dioxygenase 1	IC50	=	3210.0	nM	5.49	Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated u...	31999451
A549	IC50	=	3540.0	nM	5.45	Cytotoxicity against human A549 cells assessed as cell growth inhibition after 4...	31999451
HCT-116	IC50	=	3860.0	nM	5.41	Cytotoxicity against human HCT116 cells assessed as cell growth inhibition after...	31999451

PubMed	DOI	Target Context	# Activities
31999451	10.1021/acs.jmedchem.9b01386	Indoleamine 2,3-dioxygenase 1	1
31999451	10.1021/acs.jmedchem.9b01386	HCT-116	1
31999451	10.1021/acs.jmedchem.9b01386	SK-OV-3	1
31999451	10.1021/acs.jmedchem.9b01386	A549	1
31999451	10.1021/acs.jmedchem.9b01386	HepG2	1

Data from ChEMBL 36 via Core Engine