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Compound Detail

CHEMBL1946533

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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)c4cccc(C(F)(F)F)c4)N3[C@@H](C#N)[C@H](C2)N1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1946533
Phase Preclinical
Structure Type MOL
InChI Key KHAWEZMHPZYYNU-KQWWLPFYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

664.6
MW (Da)
2.59
ALogP
10
HBA
1
HBD
146.1
PSA (Ų)
0.47
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H31F3N4O7
MW 664.64
Aromatic Rings 1
Heavy Atoms 48
NP-Likeness 0.70

Activity Summary

IC50 8 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bel-7402
CHEMBL614279
 IC50 7.68 7.68 21.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.59 7.41 25.7 2
MCF7
CHEMBL387
 IC50 7.58 7.58 26.1 1
KETR3
CHEMBL614637
 IC50 7.51 7.51 30.6 1
HeLa
CHEMBL399
 IC50 7.36 7.36 43.2 1
A2780
CHEMBL614004
 IC50 7.33 7.33 47.1 1
KB
CHEMBL398
 IC50 7.27 7.27 53.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bel-7402 IC50 = 21.01 nM 7.68 Cytotoxicity against human Bel7402 cells assessed as cell viability after 72 hrs... 22284268
NON-PROTEIN TARGET IC50 = 25.72 nM 7.59 Cytotoxicity against human HELF cells assessed as cell viability after 72 hrs by... 22284268
MCF7 IC50 = 26.06 nM 7.58 Cytotoxicity against human MCF7 cells assessed as cell viability after 72 hrs by... 22284268
KETR3 IC50 = 30.56 nM 7.51 Cytotoxicity against human Ketr3 cells assessed as cell viability after 72 hrs b... 22284268
HeLa IC50 = 43.22 nM 7.36 Cytotoxicity against human HeLa cells assessed as cell viability after 72 hrs by... 22284268
A2780 IC50 = 47.14 nM 7.33 Cytotoxicity against human A2780 cells assessed as cell viability after 72 hrs b... 22284268
KB IC50 = 53.88 nM 7.27 Cytotoxicity against human KB cells assessed as cell viability after 72 hrs by M... 22284268
NON-PROTEIN TARGET IC50 = 58.53 nM 7.23 Cytotoxicity against human BGC803 cells assessed as cell viability after 72 hrs ... 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