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Compound Detail

CHEMBL1946534

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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)c4ccc5c(c4)OCO5)N3[C@@H](C#N)[C@H](C2)N1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1946534
Phase Preclinical
Structure Type MOL
InChI Key LUMYCJWGHOIGPJ-NOVLSDETSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

640.6
MW (Da)
1.30
ALogP
12
HBA
1
HBD
164.6
PSA (Ų)
0.46
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H32N4O9
MW 640.65
Aromatic Rings 1
Heavy Atoms 47
NP-Likeness 1.01

Activity Summary

IC50 10 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bel-7402
CHEMBL614279
 IC50 8.7 8.7 2.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.66 8.18 2.2 2
HeLa
CHEMBL399
 IC50 8.48 8.48 3.3 1
KB
CHEMBL398
 IC50 8.4 8.4 3.9 1
MCF7
CHEMBL387
 IC50 8.32 8.32 4.8 1
A2780
CHEMBL614004
 IC50 8.29 8.29 5.1 1
KETR3
CHEMBL614637
 IC50 8.16 8.16 6.9 1
HCT-8
CHEMBL613510
 IC50 7.68 7.68 21.1 1
A549
CHEMBL392
 IC50 7.16 7.16 69.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bel-7402 IC50 = 2.02 nM 8.7 Cytotoxicity against human Bel7402 cells assessed as cell viability after 72 hrs... 22284268
NON-PROTEIN TARGET IC50 = 2.18 nM 8.66 Cytotoxicity against human HELF cells assessed as cell viability after 72 hrs by... 22284268
HeLa IC50 = 3.34 nM 8.48 Cytotoxicity against human HeLa cells assessed as cell viability after 72 hrs by... 22284268
KB IC50 = 3.94 nM 8.4 Cytotoxicity against human KB cells assessed as cell viability after 72 hrs by M... 22284268
MCF7 IC50 = 4.79 nM 8.32 Cytotoxicity against human MCF7 cells assessed as cell viability after 72 hrs by... 22284268
A2780 IC50 = 5.11 nM 8.29 Cytotoxicity against human A2780 cells assessed as cell viability after 72 hrs b... 22284268
KETR3 IC50 = 6.88 nM 8.16 Cytotoxicity against human Ketr3 cells assessed as cell viability after 72 hrs b... 22284268
NON-PROTEIN TARGET IC50 = 20.03 nM 7.7 Cytotoxicity against human BGC803 cells assessed as cell viability after 72 hrs ... 22284268
HCT-8 IC50 = 21.1 nM 7.68 Cytotoxicity against human HCT8 cells assessed as cell viability after 72 hrs by... 22284268
A549 IC50 = 69.01 nM 7.16 Cytotoxicity against human A549 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