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Compound Detail

CHEMBL3774991

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C=C1/C=C/C(=O)N(C)CC(=O)N[C@@H]([C@H](O)C(N)=O)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 CHEMBL3774991
Phase Preclinical
Structure Type MOL
InChI Key NODOLTRBPIFGCQ-DTVVBGQHSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

606.8
MW (Da)
3.11
ALogP
7
HBA
4
HBD
168.1
PSA (Ų)
0.16
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C32H54N4O7
MW 606.81
Aromatic Rings 0
Heavy Atoms 43
NP-Likeness 1.01

Activity Summary

IC50 11 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PaTu 8988t
CHEMBL4296488
 IC50 7.48 7.05 33.0 2
PANC-1
CHEMBL614139
 IC50 7.38 7.02 42.0 2
MCF7
CHEMBL387
 IC50 7.1 6.81 80.0 2
ASPC1
CHEMBL612588
 IC50 7.09 6.63 82.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.89 6.89 130.0 1
K562
CHEMBL385
 IC50 6.48 6.48 330.0 1
ADMET
CHEMBL612558
 IC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PaTu 8988t IC50 = 33.0 nM 7.48 Cytotoxicity against human PA-TU-8988T cells after 72 hrs under hypoxic conditio... 29656202
PANC-1 IC50 = 42.0 nM 7.38 Cytotoxicity against human PANC1 cells after 72 hrs under hypoxic condition by M... 29656202
MCF7 IC50 = 80.0 nM 7.1 Cytotoxicity against human MCF7 cells incubated for 72 hrs under hypoxic conditi... 28075592
ASPC1 IC50 = 82.0 nM 7.09 Cytotoxicity against human Aspc-1 cells after 72 hrs under hypoxic condition by ... 29656202
NON-PROTEIN TARGET IC50 = 130.0 nM 6.89 Cytotoxicity against human K562/G cells assessed as cell viability after 72 hrs ... 26814890
PANC-1 IC50 = 220.0 nM 6.66 Cytotoxicity against human PANC1 cells after 72 hrs under normoxic condition by ... 29656202
PaTu 8988t IC50 = 240.0 nM 6.62 Cytotoxicity against human PA-TU-8988T cells after 72 hrs under normoxic conditi... 29656202
MCF7 IC50 = 300.0 nM 6.52 Cytotoxicity against human MCF7 cells incubated for 72 hrs under normoxic condit... 28075592
K562 IC50 = 330.0 nM 6.48 Cytotoxicity against human K562 cells assessed as cell viability after 72 hrs by... 26814890
ASPC1 IC50 = 680.0 nM 6.17 Cytotoxicity against human Aspc-1 cells after 72 hrs under normoxic condition by... 29656202
ADMET IC50 = 2200.0 nM 5.66 Cytotoxicity against mouse BA/F3 cells expressing BCR-ABL T315I mutant after 72 ... 26814890

Literature References

PubMed DOI Target Context # Activities
29656202 10.1016/j.ejmech.2018.03.078 PANC-1 6
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 K562 2
26814890 10.1021/acs.jmedchem.5b01841 ADMET 2
29656202 10.1016/j.ejmech.2018.03.078 Aldehyde dehydrogenase, mitochondrial 2
26814890 10.1021/acs.jmedchem.5b01841 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine