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Compound Detail

CHEMBL379863

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COc1cc(C(=O)c2cc(-c3ccc(C(F)(F)F)cc3)sc2N)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL379863
Phase Preclinical
Structure Type MOL
InChI Key RGONUCNVHVVQHZ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

437.4
MW (Da)
5.27
ALogP
6
HBA
1
HBD
70.8
PSA (Ų)
0.53
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18F3NO4S
MW 437.44
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.60

Activity Summary

IC50 2 meas. best 7.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 7.15 7.15 70.3 1
L1210
CHEMBL386
 IC50 7.13 7.13 73.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 70.3 nM 7.15 Antiproliferative activity against human K562 cell line 16789746
L1210 IC50 = 73.7 nM 7.13 Antiproliferative activity against mouse L1210 cell line 16789746

Literature References

PubMed DOI Target Context # Activities
16789746 10.1021/jm060355e K562 1
16789746 10.1021/jm060355e L1210 1

Data from ChEMBL 36 via Core Engine