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Compound Detail

CHEMBL385640

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COc1cc(C(=O)c2sc(-c3ccc([N+](=O)[O-])cc3)cc2N)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL385640
Phase Preclinical
Structure Type MOL
InChI Key YWGGCKVXOLKBDP-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

414.4
MW (Da)
4.16
ALogP
8
HBA
1
HBD
113.9
PSA (Ų)
0.35
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N2O6S
MW 414.44
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.72

Activity Summary

IC50 4 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
FM3A
CHEMBL614297
 IC50 7.19 7.19 64.0 1
CCRF-CEM
CHEMBL382
 IC50 7.0 7.0 99.0 1
L1210
CHEMBL386
 IC50 7.0 7.0 100.0 1
MOLT-4
CHEMBL614177
 IC50 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
FM3A IC50 = 64.0 nM 7.19 Antiproliferative activity against mouse FM3A cells 17034150
L1210 IC50 = 100.0 nM 7.0 Antiproliferative activity against mouse L1210 cells 17034150
CCRF-CEM IC50 = 99.0 nM 7.0 Antiproliferative activity against human CEM cells 17034150
MOLT-4 IC50 = 110.0 nM 6.96 Antiproliferative activity against human Molt4/C8 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