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Compound Detail

CHEMBL217075

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COc1cc(C(=O)c2sc(-c3ccc(C(F)(F)F)cc3)cc2N)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL217075
Phase Preclinical
Structure Type MOL
InChI Key CNMJWDDLJOFSMB-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
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 -0.66

Activity Summary

IC50 4 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLT-4
CHEMBL614177
 IC50 6.6 6.6 250.0 1
CCRF-CEM
CHEMBL382
 IC50 6.57 6.57 270.0 1
L1210
CHEMBL386
 IC50 6.43 6.43 370.0 1
FM3A
CHEMBL614297
 IC50 6.27 6.27 540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLT-4 IC50 = 250.0 nM 6.6 Antiproliferative activity against human Molt4/C8 cells 17034150
CCRF-CEM IC50 = 270.0 nM 6.57 Antiproliferative activity against human CEM cells 17034150
L1210 IC50 = 370.0 nM 6.43 Antiproliferative activity against mouse L1210 cells 17034150
FM3A IC50 = 540.0 nM 6.27 Antiproliferative activity against mouse FM3A cells 17034150

Literature References

PubMed DOI Target Context # Activities
17034150 10.1021/jm060804a L1210 1
17034150 10.1021/jm060804a FM3A 1
17034150 10.1021/jm060804a MOLT-4 1
17034150 10.1021/jm060804a CCRF-CEM 1

Data from ChEMBL 36 via Core Engine