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Compound Detail

CHEMBL1946362

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COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](CNC(=O)/C=C/c4ccc(OC)cc4)N3[C@@H](C#N)[C@H](C2)N1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1946362
Phase Preclinical
Structure Type MOL
InChI Key SUROQTSDAZLFLJ-BBIZFVOISA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

652.7
MW (Da)
1.98
ALogP
11
HBA
1
HBD
155.3
PSA (Ų)
0.34
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H36N4O8
MW 652.70
Aromatic Rings 1
Heavy Atoms 48
NP-Likeness 1.10

Activity Summary

IC50 10 meas. best 8.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.31 8.235 4.9 2
MCF7
CHEMBL387
 IC50 8.27 8.27 5.3 1
Bel-7402
CHEMBL614279
 IC50 8.21 8.21 6.2 1
HeLa
CHEMBL399
 IC50 8.11 8.11 7.8 1
KB
CHEMBL398
 IC50 8.04 8.04 9.0 1
KETR3
CHEMBL614637
 IC50 7.96 7.96 11.0 1
A2780
CHEMBL614004
 IC50 7.84 7.84 14.4 1
A549
CHEMBL392
 IC50 7.62 7.62 23.8 1
HCT-8
CHEMBL613510
 IC50 7.33 7.33 46.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 4.88 nM 8.31 Cytotoxicity against human HELF cells assessed as cell viability after 72 hrs by... 22284268
MCF7 IC50 = 5.35 nM 8.27 Cytotoxicity against human MCF7 cells assessed as cell viability after 72 hrs by... 22284268
Bel-7402 IC50 = 6.23 nM 8.21 Cytotoxicity against human Bel7402 cells assessed as cell viability after 72 hrs... 22284268
NON-PROTEIN TARGET IC50 = 6.91 nM 8.16 Cytotoxicity against human BGC803 cells assessed as cell viability after 72 hrs ... 22284268
HeLa IC50 = 7.77 nM 8.11 Cytotoxicity against human HeLa cells assessed as cell viability after 72 hrs by... 22284268
KB IC50 = 9.04 nM 8.04 Cytotoxicity against human KB cells assessed as cell viability after 72 hrs by M... 22284268
KETR3 IC50 = 11.01 nM 7.96 Cytotoxicity against human Ketr3 cells assessed as cell viability after 72 hrs b... 22284268
A2780 IC50 = 14.42 nM 7.84 Cytotoxicity against human A2780 cells assessed as cell viability after 72 hrs b... 22284268
A549 IC50 = 23.77 nM 7.62 Cytotoxicity against human A549 cells assessed as cell viability after 72 hrs by... 22284268
HCT-8 IC50 = 46.66 nM 7.33 Cytotoxicity against human HCT8 cells assessed as cell viability after 72 hrs by... 22284268

Literature References

PubMed DOI Target Context # Activities
22284268 10.1016/j.ejmech.2012.01.017 NON-PROTEIN TARGET 2
22284268 10.1016/j.ejmech.2012.01.017 HCT-8 1
22284268 10.1016/j.ejmech.2012.01.017 Bel-7402 1
22284268 10.1016/j.ejmech.2012.01.017 KETR3 1
22284268 10.1016/j.ejmech.2012.01.017 A2780 1
22284268 10.1016/j.ejmech.2012.01.017 MCF7 1
22284268 10.1016/j.ejmech.2012.01.017 A549 1
22284268 10.1016/j.ejmech.2012.01.017 HeLa 1
22284268 10.1016/j.ejmech.2012.01.017 KB 1

Data from ChEMBL 36 via Core Engine