Compound Detail

CHEMBL258405

ICILLIN

🧪 Phase III

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🧪 Phase III

O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL258405
Name	ICILLIN
Phase	Phase III
Structure Type	MOL
InChI Key	RCEFMOGVOYEGJN-UHFFFAOYSA-N

Known Names

Icilin Icillin

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

311.3

MW (Da)

2.87

ALogP

HBA

HBD

95.7

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

USAN Stem

-cillin

Extended Properties

Molecular Formula	C16H13N3O4
MW	311.30
Aromatic Rings	2
Heavy Atoms	23
NP-Likeness	-0.66

Activity Summary

EC50 6 meas. best 7.22

IC50 1 meas. best 7.24

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transient receptor potential cation channel subfamily M member 8 CHEMBL5011	IC50	7.24	7.24	58.0	1
Transient receptor potential cation channel subfamily M member 8 CHEMBL1075319	EC50	7.22	6.7533	60.0	3
Transient receptor potential cation channel subfamily M member 8 CHEMBL5011	EC50	6.96	6.84	110.0	2
Transient receptor potential cation channel subfamily A member 1 CHEMBL6007	EC50	4.0	4.0	100000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Transient receptor potential cation channel subfamily M member 8	IC50	=	58.0	nM	7.24	Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhi...	25935641
Transient receptor potential cation channel subfamily M member 8	EC50	=	60.0	nM	7.22	Activation of TRPM8 channel	20356305
Transient receptor potential cation channel subfamily M member 8	EC50	=	110.0	nM	6.96	Agonist activity at rat TRPM8 expressed in HEK293 cells assessed as induction of...	25935641
Transient receptor potential cation channel subfamily M member 8	EC50	=	190.0	nM	6.72	Agonist activity at rat recombinant TRPM8 receptor expressed in HEK293 cells ass...	19162486
Transient receptor potential cation channel subfamily M member 8	EC50	=	300.0	nM	6.52	Inhibition of human TRPM8 (unknown origin) expressed in HEK293 cells assessed as...	24080460
Transient receptor potential cation channel subfamily M member 8	EC50	=	300.0	nM	6.52	Agonist activity at human recombinant TRPM8	27437828
Transient receptor potential cation channel subfamily A member 1	EC50	=	100000.0	nM	4.0	Agonist activity at human TRPA1 channel expressed in HEK293 cells assessed as in...	20356305

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5303304	Fibroblast	8
-	10.6019/CHEMBL5303304	U2OS	5
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
25935641	10.1016/j.bmcl.2015.04.032	Transient receptor potential cation channel subfamily M member 8	3
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
19162486	10.1016/j.bmc.2008.12.057	Transient receptor potential cation channel subfamily M member 8	2
16408004	10.1038/nchembio0705-85	Transient receptor potential cation channel subfamily M member 8	1
16408004	10.1038/nchembio0705-85	Transient receptor potential cation channel subfamily A member 1	1
17417631	10.1038/nchembio873	Unchecked	1
24080460	10.1016/j.bmcl.2013.09.016	Transient receptor potential cation channel subfamily M member 8	1
17237762	10.1038/nature05544	Transient receptor potential cation channel subfamily A member 1	1
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
20356305	10.1021/jm100062h	Transient receptor potential cation channel subfamily M member 8	1
27437828	10.1021/acs.jmedchem.6b00305	Transient receptor potential cation channel subfamily M member 8	1
-	10.6019/CHEMBL5303304	HEK-293T	1
20356305	10.1021/jm100062h	Transient receptor potential cation channel subfamily A member 1	1

Data from ChEMBL 36 via Core Engine