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Compound Detail

CHEMBL3099862

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COc1cc(C(=O)c2cc3cc(N)cc(OC)c3s2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3099862
Phase Preclinical
Structure Type MOL
InChI Key MPZVMPIHHOVIEC-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

373.4
MW (Da)
3.75
ALogP
7
HBA
1
HBD
80.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19NO5S
MW 373.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.26

Activity Summary

IC50 10 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MNNG-HOS
CHEMBL614173
 IC50 9.0 9.0 1.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.59 8.3 2.6 3
L1210
CHEMBL386
 IC50 8.3 8.3 5.0 1
HeLa
CHEMBL399
 IC50 8.1 8.1 8.0 1
Unchecked
CHEMBL612545
 IC50 6.28 6.28 520.0 1
HUVEC
CHEMBL613979
 IC50 5.26 5.26 5500.0 1
PBL
CHEMBL614233
 IC50 4.69 4.65 20600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MNNG-HOS IC50 = 1.0 nM 9.0 Cytotoxicity against human MNNG-HOS cells 24164557
NON-PROTEIN TARGET IC50 = 2.6 nM 8.59 Cytotoxicity against human Molt4/C8 cells assessed as growth inhibition after 48... 24164557
NON-PROTEIN TARGET IC50 = 4.1 nM 8.39 Cytotoxicity against human CEM/0 cells assessed as growth inhibition after 48 hr... 24164557
L1210 IC50 = 5.0 nM 8.3 Cytotoxicity against mouse L1210 cells assessed as growth inhibition after 48 hr... 24164557
HeLa IC50 = 8.0 nM 8.1 Cytotoxicity against human HeLa cells assessed as growth inhibition after 48 hrs... 24164557
NON-PROTEIN TARGET IC50 = 12.0 nM 7.92 Cytotoxicity against mouse FM3A/0 cells assessed as growth inhibition after 48 h... 24164557
Unchecked IC50 = 520.0 nM 6.28 Inhibition of bovine brain tubulin polymerization preincubated for 15 mins follo... 24164557
HUVEC IC50 = 5500.0 nM 5.26 Cytotoxicity against HUVEC assessed as growth inhibition after 72 hrs by MTT ass... 24164557
PBL IC50 = 20600.0 nM 4.69 Cytotoxicity against PHA-stimulated human PBL assessed as growth inhibition afte... 24164557
PBL IC50 = 24700.0 nM 4.61 Cytotoxicity against resting phase of human PBL assessed as growth inhibition af... 24164557

Literature References

PubMed DOI Target Context # Activities
24164557 10.1021/jm4013938 HeLa 20
24164557 10.1021/jm4013938 ADMET 5
24164557 10.1021/jm4013938 Jurkat 4
24164557 10.1021/jm4013938 MNNG-HOS 4
24164557 10.1021/jm4013938 NON-PROTEIN TARGET 3
24164557 10.1021/jm4013938 M-phase inducer phosphatase 3 2
24164557 10.1021/jm4013938 Tubulin 2
24164557 10.1021/jm4013938 PBL 2
24164557 10.1021/jm4013938 Mus musculus 1
24164557 10.1021/jm4013938 Cyclin-dependent kinase 1 1
24164557 10.1021/jm4013938 Unchecked 1
24164557 10.1021/jm4013938 HUVEC 1
24164557 10.1021/jm4013938 L1210 1

Data from ChEMBL 36 via Core Engine