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Compound Detail

CHEMBL6010386

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Cc1n[nH]c2c1[C@](c1cccc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6010386
Phase Preclinical
Structure Type MOL
InChI Key SYTKWOLPSUWRKM-KRWDZBQOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
3.77
ALogP
4
HBA
2
HBD
87.7
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17F3N4O
MW 362.36
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.11

Activity Summary

IC50 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 400.0 nM 6.4 Inhibition of Human SHMT: For the SHMT1 and SHMT2 in vitro enzymatic assays, the... -

Data from ChEMBL 36 via Core Engine