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Compound Detail

CHEMBL5912323

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Cc1nn2c3c(nc2s1)CCN(C(=O)COc1ccc(N2CCOCC2)nc1Cl)C3c1scnc1C

Basic Information

ChEMBL ID CHEMBL5912323
Phase Preclinical
Structure Type MOL
InChI Key JIERQMLYUNPENV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

546.1
MW (Da)
3.30
ALogP
11
HBA
0
HBD
98.0
PSA (Ų)
0.35
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24ClN7O3S2
MW 546.08
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.92

Activity Summary

IC50 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tryptophan 5-hydroxylase 1
CHEMBL5689
IC50 8.7 8.7 2.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tryptophan 5-hydroxylase 1 IC50 = 2.0 nM 8.7 Biochemical In Vitro Assay: To generate the enzyme, full length human TPH1 is cl... -

Data from ChEMBL 36 via Core Engine