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Compound Detail

CHEMBL5852298

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Cc1n[nH]c2c1C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5852298
Phase Preclinical
Structure Type MOL
InChI Key XFGGMKRSVAYKAP-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

430.4
MW (Da)
4.78
ALogP
4
HBA
2
HBD
87.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16F6N4O
MW 430.35
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.90

Activity Summary

IC50 8 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine hydroxymethyltransferase, cytosolic
CHEMBL1772927
 IC50 8.3 7.9625 5.0 4
Unchecked
CHEMBL612545
 IC50 7.82 7.7225 15.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine hydroxymethyltransferase, cytosolic IC50 = 5.0 nM 8.3 Inhibition of Human SHMT: For the SHMT1 and SHMT2 in vitro enzymatic assays, the... -
Serine hydroxymethyltransferase, cytosolic IC50 = 5.0 nM 8.3 Inhibition of Human SHMT: For the SHMT1 and SHMT2 in vitro enzymatic assays, the... -
Unchecked IC50 = 15.0 nM 7.82 Inhibition of Human SHMT: For the SHMT1 and SHMT2 in vitro enzymatic assays, the... -
Unchecked IC50 = 15.0 nM 7.82 Inhibition of Human SHMT: For the SHMT1 and SHMT2 in vitro enzymatic assays, the... -
Serine hydroxymethyltransferase, cytosolic IC50 = 21.0 nM 7.68 Inhibition of Human SHMT: For the SHMT1 and SHMT2 in vitro enzymatic assays, the... -
Unchecked IC50 = 21.0 nM 7.68 Enzymatic Assay: For the SHMT1 and SHMT2 in vitro enzymatic assays, the rate of ... -
Unchecked IC50 = 27.0 nM 7.57 Inhibition of Human SHMT: For the SHMT1 and SHMT2 in vitro enzymatic assays, the... -
Serine hydroxymethyltransferase, cytosolic IC50 = 27.0 nM 7.57 Enzymatic Assay: For the SHMT1 and SHMT2 in vitro enzymatic assays, the rate of ... -

Data from ChEMBL 36 via Core Engine