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Compound Detail

CHEMBL2163793

CATHARANTHINE BASE
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CCC1=C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(C2)[C@@H]13
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2163793
Name CATHARANTHINE BASE
Phase Preclinical
Structure Type MOL
InChI Key CMKFQVZJOWHHDV-NQZBTDCJSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

336.4
MW (Da)
3.18
ALogP
3
HBA
1
HBD
45.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H24N2O2
MW 336.44
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 1.47

Activity Summary

IC50 6 meas. best 6.16
EC50 2 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily M member 8
CHEMBL3108632
 IC50 6.16 6.105 700.0 2
Cholinesterase
CHEMBL1914
 IC50 5.5 5.5 3170.0 1
Cholinesterase
CHEMBL5763
 IC50 5.29 5.29 5170.0 1
Voltage-dependent L-type calcium channel subunit alpha-1C
CHEMBL3762
 IC50 5.08 5.08 8400.0 1
Transient receptor potential cation channel subfamily A member 1
CHEMBL6007
 EC50 5.05 5.05 9000.0 1
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 EC50 4.7 4.7 20000.0 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 = 700.0 nM 6.16 Antagonist activity against mouse TRPM8 expressed in T-REx HEK cells assessed as... 25052206
Transient receptor potential cation channel subfamily M member 8 IC50 = 900.0 nM 6.05 Antagonist activity against mouse TRPM8 expressed in T-REx HEK cells assessed as... 25052206
Cholinesterase IC50 = 3170.0 nM 5.5 Inhibition of human BChE by Ellman's method 23062825
Cholinesterase IC50 = 5170.0 nM 5.29 Inhibition of horse BChE by Ellman's method 23062825
Voltage-dependent L-type calcium channel subunit alpha-1C IC50 = 8400.0 nM 5.08 Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in ra... -
Transient receptor potential cation channel subfamily A member 1 EC50 = 9000.0 nM 5.05 Agonist activity at human TRPA1 expressed in T-REx HEK cells assessed as increas... 25052206
Transient receptor potential cation channel subfamily V member 1 EC50 = 20000.0 nM 4.7 Agonist activity at human TRPV1 expressed in T-REx HEK cells assessed as increas... 25052206

Literature References

PubMed DOI Target Context # Activities
25052206 10.1021/np500235b Transient receptor potential cation channel subfamily M member 8 5
25052206 10.1021/np500235b Transient receptor potential cation channel subfamily A member 1 4
23062825 10.1016/j.bmc.2012.09.040 Cholinesterase 3
25052206 10.1021/np500235b Transient receptor potential cation channel subfamily V member 1 3
23062825 10.1016/j.bmc.2012.09.040 Acetylcholinesterase 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
25052206 10.1021/np500235b ADMET 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine