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Compound Detail

CHEMBL3775684

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C=C1/C=C/C(=O)N(C)CC(=O)N[C@@H]([C@H](O)C(=O)OC)C(=O)O[C@@H]([C@H](C)CCCCCCCCCCCC(C)C)[C@H](C)C(=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3775684
Phase Preclinical
Structure Type MOL
InChI Key LJLRUDBDCOSZHZ-KWANZQSKSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

621.8
MW (Da)
3.79
ALogP
8
HBA
3
HBD
151.3
PSA (Ų)
0.18
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H55N3O8
MW 621.82
Aromatic Rings 0
Heavy Atoms 44
NP-Likeness 1.08

Activity Summary

IC50 11 meas. best 7.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.33 7.33 47.0 1
K562
CHEMBL385
 IC50 7.18 7.18 66.0 1
PANC-1
CHEMBL614139
 IC50 7.05 6.81 90.0 2
MCF7
CHEMBL387
 IC50 6.92 6.71 120.0 2
PaTu 8988t
CHEMBL4296488
 IC50 6.92 6.635 120.0 2
ASPC1
CHEMBL612588
 IC50 6.82 6.545 150.0 2
ADMET
CHEMBL612558
 IC50 5.85 5.85 1400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 47.0 nM 7.33 Cytotoxicity against human K562/G cells assessed as cell viability after 72 hrs ... 26814890
K562 IC50 = 66.0 nM 7.18 Cytotoxicity against human K562 cells assessed as cell viability after 72 hrs by... 26814890
PANC-1 IC50 = 90.0 nM 7.05 Cytotoxicity against human PANC1 cells after 72 hrs under hypoxic condition by M... 29656202
MCF7 IC50 = 120.0 nM 6.92 Cytotoxicity against human MCF7 cells incubated for 72 hrs under hypoxic conditi... 28075592
PaTu 8988t IC50 = 120.0 nM 6.92 Cytotoxicity against human PA-TU-8988T cells after 72 hrs under hypoxic conditio... 29656202
ASPC1 IC50 = 150.0 nM 6.82 Cytotoxicity against human Aspc-1 cells after 72 hrs under hypoxic condition by ... 29656202
PANC-1 IC50 = 270.0 nM 6.57 Cytotoxicity against human PANC1 cells after 72 hrs under normoxic condition by ... 29656202
MCF7 IC50 = 320.0 nM 6.5 Cytotoxicity against human MCF7 cells incubated for 72 hrs under normoxic condit... 28075592
PaTu 8988t IC50 = 450.0 nM 6.35 Cytotoxicity against human PA-TU-8988T cells after 72 hrs under normoxic conditi... 29656202
ASPC1 IC50 = 540.0 nM 6.27 Cytotoxicity against human Aspc-1 cells after 72 hrs under normoxic condition by... 29656202
ADMET IC50 = 1400.0 nM 5.85 Cytotoxicity against mouse BA/F3 cells expressing BCR-ABL T315I mutant after 72 ... 26814890

Literature References

PubMed DOI Target Context # Activities
26814890 10.1021/acs.jmedchem.5b01841 K562 8
29656202 10.1016/j.ejmech.2018.03.078 PANC-1 4
28075592 10.1021/acs.jmedchem.6b01745 MCF7 3
29656202 10.1016/j.ejmech.2018.03.078 ASPC1 3
29656202 10.1016/j.ejmech.2018.03.078 PaTu 8988t 3
26814890 10.1021/acs.jmedchem.5b01841 NON-PROTEIN TARGET 2
26814890 10.1021/acs.jmedchem.5b01841 ADMET 2

Data from ChEMBL 36 via Core Engine