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Compound Detail

CHEMBL155546

CYCLOMETHYLTRYPTOPHAN
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O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)CN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL155546
Name CYCLOMETHYLTRYPTOPHAN
Phase Preclinical
Structure Type MOL
InChI Key FSNCEEGOMTYXKY-JTQLQIEISA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

216.2
MW (Da)
1.27
ALogP
2
HBA
3
HBD
65.1
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H12N2O2
MW 216.24
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness 0.38

Activity Summary

IC50 8 meas. best 6.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.15 6.085 701.0 4
Platelet
CHEMBL4296519
 IC50 5.5 5.48 3175.8 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 701.01 nM 6.15 Antiplatelet aggregation activity against ADP-induced pig platelet aggregation a... 20329729
NON-PROTEIN TARGET IC50 = 752.28 nM 6.12 Antiplatelet aggregation activity against platelet-activating factor-induced pig... 20329729
NON-PROTEIN TARGET IC50 = 866.14 nM 6.06 Antiplatelet aggregation activity against arachidonic acid-induced pig platelet ... 20329729
NON-PROTEIN TARGET IC50 = 981.52 nM 6.01 Antiplatelet aggregation activity against thrombin-induced pig platelet aggregat... 20329729
Platelet IC50 = 3175.81 nM 5.5 Inhibition of platelet-activating factor-induced platelet aggregation in pig blo... 18835178
Platelet IC50 = 3320.42 nM 5.48 Inhibition of adenosine diphosphate-induced platelet aggregation in pig blood 18835178
Platelet IC50 = 3289.1 nM 5.48 Inhibition of thrombin-induced platelet aggregation in pig blood 18835178
Platelet IC50 = 3429.33 nM 5.46 Inhibition of arachidonic acid-induced platelet aggregation in pig blood 18835178

Literature References

PubMed DOI Target Context # Activities
11844677 10.1016/s0960-894x(01)00809-5 Oryctolagus cuniculus 6
18835178 10.1016/j.bmc.2008.09.019 Platelet 4
20329729 10.1021/jm901816j NON-PROTEIN TARGET 4
11844677 10.1016/s0960-894x(01)00809-5 Rattus norvegicus 2
21978950 10.1016/j.bmc.2011.09.020 Nitric oxide synthase, inducible 2
21978950 10.1016/j.bmc.2011.09.020 Unchecked 2
21978950 10.1016/j.bmc.2011.09.020 NAD(P)H dehydrogenase [quinone] 1 2
11844677 10.1016/s0960-894x(01)00809-5 SACC-LM 1
20329729 10.1021/jm901816j Rattus norvegicus 1
21978950 10.1016/j.bmc.2011.09.020 Aromatase 1
25282654 10.1016/j.bmc.2014.08.035 No relevant target 1

Data from ChEMBL 36 via Core Engine