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Compound Detail

CHEMBL1086310

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CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1086310
Phase Preclinical
Structure Type MOL
InChI Key HEQDZPHDVAOBLN-UHFFFAOYSA-N
4
Targets
22
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
1.20
ALogP
7
HBA
1
HBD
90.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H21N5O3
MW 355.40
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.65

Activity Summary

IC50 21 meas. best 5.75
EC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily A member 1
CHEMBL6007
 IC50 5.75 5.246 1800.0 15
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 IC50 5.68 5.3025 2100.0 4
Transient receptor potential cation channel subfamily A member 1
CHEMBL1075310
 IC50 5.17 5.17 6800.0 1
Transient receptor potential cation channel subfamily A member 1
CHEMBL6066835
 IC50 5.14 5.14 7300.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 16.6 uL.min-1.(10^6cells)-1 Rattus norvegicus
CL 18.2 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transient receptor potential cation channel subfamily A member 1 IC50 = 1800.0 nM 5.75 Antagonist activity at human TRPA1 expressed in human IMR90 cells assessed as in... 22325155
Transient receptor potential cation channel subfamily A member 1 IC50 = 1800.0 nM 5.75 Antagonist activity at human TRPA1 channel assessed as inhibition of nifedipine-... 20356305
Transient receptor potential cation channel subfamily A member 1 IC50 = 2100.0 nM 5.68 Antagonist activity at Sprague-Dawley rat TRPA1 expressed in rat DRG neurons ass... 22325155
Transient receptor potential cation channel subfamily A member 1 IC50 = 2300.0 nM 5.64 Antagonist activity at TRPA1 (unknown origin) 24884675
Transient receptor potential cation channel subfamily A member 1 IC50 = 4900.0 nM 5.31 Antagonist activity at human TRPA1 channel expressed in HEK293 cells assessed as... 20356305
Transient receptor potential cation channel subfamily A member 1 IC50 = 5300.0 nM 5.28 Antagonist activity at human TRPA1 channel assessed as inhibition of formalin-in... 20356305
Transient receptor potential cation channel subfamily A member 1 IC50 = 5600.0 nM 5.25 Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibitio... 22222037
Transient receptor potential cation channel subfamily A member 1 IC50 = 6200.0 nM 5.21 Antagonist activity at TRPA1 (unknown origin) 21402443
Transient receptor potential cation channel subfamily A member 1 IC50 = 6200.0 nM 5.21 Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibit... 21402443
Transient receptor potential cation channel subfamily A member 1 IC50 = 6200.0 nM 5.21 Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibit... 30878828
Transient receptor potential cation channel subfamily A member 1 IC50 = 6200.0 nM 5.21 Inhibition of human TRPA1 expressed in HEK293 cells after 10 mins by FLIPR assay 23121096
Transient receptor potential cation channel subfamily A member 1 IC50 = 6200.0 nM 5.21 Antagonist activity at human TRPA1 channel assessed as inhibition of allyl isoth... 20356305
Transient receptor potential cation channel subfamily A member 1 IC50 = 6800.0 nM 5.17 Antagonist activity at full length mouse TRPA1 transfected in HEK293F cells asse... 22319196
Transient receptor potential cation channel subfamily A member 1 IC50 = 6900.0 nM 5.16 Antagonist activity at recombinant human TRPA1 expressed in HEK293F cells assess... 21402443
Transient receptor potential cation channel subfamily A member 1 IC50 = 6900.0 nM 5.16 Antagonist activity at rat TRPA1 expressed in HEK293F cells assessed as reductio... 21402443
Transient receptor potential cation channel subfamily A member 1 IC50 = 7300.0 nM 5.14 Antagonist activity at full length rhesus monkey TRPA1 transfected in HEK293F ce... 22319196
Transient receptor potential cation channel subfamily A member 1 IC50 = 7400.0 nM 5.13 Antagonist activity at full length human TRPA1 transfected in HEK293F cells asse... 22319196
Transient receptor potential cation channel subfamily A member 1 IC50 = 7500.0 nM 5.12 Antagonist activity at human TRPA1 channel expressed in HEK293 cells assessed as... 20356305
Transient receptor potential cation channel subfamily A member 1 IC50 = 7600.0 nM 5.12 Antagonist activity at full length rat TRPA1 transfected in HEK293F cells assess... 22319196
Transient receptor potential cation channel subfamily A member 1 IC50 = 17782.79 nM 4.75 Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibit... 30878828

Literature References

PubMed DOI Target Context # Activities
30245393 10.1016/j.ejmech.2018.09.021 Rattus norvegicus 9
30245393 10.1016/j.ejmech.2018.09.021 Mus musculus 7
20356305 10.1021/jm100062h Transient receptor potential cation channel subfamily A member 1 6
22325155 10.1016/j.bmc.2012.01.020 Transient receptor potential cation channel subfamily A member 1 6
21402443 10.1016/j.pain.2011.01.049 Transient receptor potential cation channel subfamily A member 1 4
30878828 10.1016/j.ejmech.2019.02.074 Transient receptor potential cation channel subfamily A member 1 4
22319196 10.1124/jpet.111.189902 Transient receptor potential cation channel subfamily A member 1 4
- 10.6019/CHEMBL3301361 ADMET 4
30245393 10.1016/j.ejmech.2018.09.021 Transient receptor potential cation channel subfamily A member 1 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
21402443 10.1016/j.pain.2011.01.049 Unchecked 2
22222037 10.1016/j.bmcl.2011.12.068 Transient receptor potential cation channel subfamily A member 1 2
24884675 10.1021/jm401986p Transient receptor potential cation channel subfamily A member 1 1
23121096 10.1021/jm3011433 Transient receptor potential cation channel subfamily A member 1 1
30245393 10.1016/j.ejmech.2018.09.021 High affinity 3',5'-cyclic-AMP phosphodiesterase 7A 1
22325155 10.1016/j.bmc.2012.01.020 Transient receptor potential cation channel subfamily V member 1 1
20356305 10.1021/jm100062h Transient receptor potential cation channel subfamily M member 8 1
20356305 10.1021/jm100062h Transient receptor potential cation channel subfamily V member 4 1
20356305 10.1021/jm100062h Transient receptor potential cation channel subfamily V member 3 1

Data from ChEMBL 36 via Core Engine