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Compound Detail

CHEMBL5083565

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C[C@@H](O[C@H]1O[C@@H]2CC[C@@H](c3ccccc3)O[C@@H]2[C@H](O)[C@H]1OCc1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5083565
Phase Preclinical
Structure Type MOL
InChI Key GDEVLXJNDKIZKC-FRLLZOMISA-N
5
Targets
26
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

614.5
MW (Da)
7.53
ALogP
5
HBA
1
HBD
57.1
PSA (Ų)
0.28
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H29F7O5
MW 614.55
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness 0.36

Activity Summary

IC50 25 meas. best 7.3
Ki 1 meas. best 7.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL249
 Ki 7.65 7.65 22.4 1
Substance-P receptor
CHEMBL249
 IC50 7.3 6.875 50.4 2
MCF7
CHEMBL387
 IC50 4.62 4.62 23900.0 1
A549
CHEMBL392
 IC50 4.62 4.62 24200.0 2
Unchecked
CHEMBL612545
 IC50 4.54 4.3933 28800.0 3
UACC-62
CHEMBL614610
 IC50 4.5 4.5 31900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor Ki = 22.4 nM 7.65 Displacement of [125I]SP from human NK1R expressed in U373 MG cells assessed as ... 34236855
Substance-P receptor IC50 = 50.4 nM 7.3 Displacement of [125I]SP from human NK1R expressed in U373 MG cells incubated fo... 34236855
Substance-P receptor IC50 = 353.0 nM 6.45 Antagonist activity at NK1R (unknown origin) in presence of endogenous SP ligand... 34236855
A549 IC50 = 24200.0 nM 4.62 Anti-cancer activity against human A549 cells assessed as reduction in cell viab... 34236855
MCF7 IC50 = 23900.0 nM 4.62 Anti-cancer activity against human MCF7 cells assessed as reduction in cell viab... 34236855
A549 IC50 = 24200.0 nM 4.62 Anti-cancer activity against human A549 cells incubated for 96 hrs by Resazurin ... 34236855
Unchecked IC50 = 28800.0 nM 4.54 Anti-cancer activity against human KATO III cells assessed as reduction in cell ... 34236855
UACC-62 IC50 = 31900.0 nM 4.5 Anti-cancer activity against human UACC-62 cells assessed as reduction in cell v... 34236855
Unchecked IC50 = 36500.0 nM 4.44 Anti-cancer activity against BRCA2 mutated HR-deficient Chinese hamster V-C8 cel... 34236855
Unchecked IC50 = 63700.0 nM 4.2 Anti-cancer activity against human BRCA2 complemented HR-proficient Chinese hams... 34236855

Literature References

PubMed DOI Target Context # Activities
34236855 10.1021/acs.jmedchem.1c00793 ADMET 14
34236855 10.1021/acs.jmedchem.1c00793 A549 7
34236855 10.1021/acs.jmedchem.1c00793 Unchecked 6
34236855 10.1021/acs.jmedchem.1c00793 Substance-P receptor 4
34236855 10.1021/acs.jmedchem.1c00793 GAMG 1
34236855 10.1021/acs.jmedchem.1c00793 HaCaT 1
34236855 10.1021/acs.jmedchem.1c00793 PC-3 1
34236855 10.1021/acs.jmedchem.1c00793 SK-BR-3 1
34236855 10.1021/acs.jmedchem.1c00793 MDA-MB-231 1
34236855 10.1021/acs.jmedchem.1c00793 AN3-CA 1
34236855 10.1021/acs.jmedchem.1c00793 SK-OV-3 1
34236855 10.1021/acs.jmedchem.1c00793 HepG2 1
34236855 10.1021/acs.jmedchem.1c00793 HT-29 1
34236855 10.1021/acs.jmedchem.1c00793 MeWo 1
34236855 10.1021/acs.jmedchem.1c00793 T-24 1
34236855 10.1021/acs.jmedchem.1c00793 MCF7 1
34236855 10.1021/acs.jmedchem.1c00793 MCF10 1
34236855 10.1021/acs.jmedchem.1c00793 UACC-62 1
34236855 10.1021/acs.jmedchem.1c00793 MRC5 1

Data from ChEMBL 36 via Core Engine