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Compound Detail

CHEMBL5952658

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Cc1ccnc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5952658
Phase Preclinical
Structure Type MOL
InChI Key GGKRJWBWIAZWQO-GOEBONIOSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

423.9
MW (Da)
3.43
ALogP
8
HBA
0
HBD
95.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18ClN5O3
MW 423.86
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.20

Activity Summary

IC50 4 meas. best 9.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily A member 1
CHEMBL6007
 IC50 9.14 8.0625 0.7 4

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 = 0.73 nM 9.14 FLIPR Assay (90 minutes): The IC50 (effective concentration) of compounds on the... -
Transient receptor potential cation channel subfamily A member 1 IC50 = 2.14 nM 8.67 FLIPR Assay (15 minutes): The IC50 (effective concentration) of compounds on the... -
Transient receptor potential cation channel subfamily A member 1 IC50 = 52.0 nM 7.28 FLIPR Assay (90 minutes): The IC50 (effective concentration) of compounds on the... -
Transient receptor potential cation channel subfamily A member 1 IC50 = 69.0 nM 7.16 FLIPR Assay (15 minutes): The IC50 (effective concentration) of compounds on the... -

Data from ChEMBL 36 via Core Engine