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Compound Detail

CHEMBL158294

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CC(=O)SCCOP(=O)(OCCS)OC[C@H]1C=C[C@@H](n2cc(F)c(N)nc2=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL158294
Phase Preclinical
Structure Type MOL
InChI Key TXKHCNSSWNJEGL-WAQKFUSSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

469.4
MW (Da)
1.79
ALogP
12
HBA
2
HBD
132.0
PSA (Ų)
0.21
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H21FN3O7PS2
MW 469.45
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 0.35

Activity Summary

IC50 1 meas. best 4.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 4.28 4.28 52000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 52000.0 nM 4.28 Tested for cytotoxicity in human T-cell lymphoblastic leukemia cell line (CEM) 9871628

Literature References

PubMed DOI Target Context # Activities
9871628 10.1016/s0960-894x(97)10178-0 CCRF-CEM 1
9871628 10.1016/s0960-894x(97)10178-0 HepG2 1
9871628 10.1016/s0960-894x(97)10178-0 Colon 26 1
9871628 10.1016/s0960-894x(97)10178-0 B16 1
9871628 10.1016/s0960-894x(97)10178-0 M109 1

Data from ChEMBL 36 via Core Engine