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Compound Detail

CHEMBL3617742

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CC1(C)N=C(c2ccc(-c3ccc4cccnc4c3)cc2)N(C[C@@H]2CCN(C(=O)C3CC3)C2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3617742
Phase Preclinical
Structure Type MOL
InChI Key YIALDVKIZRKENL-LJQANCHMSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

466.6
MW (Da)
4.53
ALogP
4
HBA
0
HBD
65.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H30N4O2
MW 466.59
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.92

Activity Summary

IC50 8 meas. best 7.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3M
CHEMBL4296484
 IC50 7.27 7.27 53.7 1
Fatty acid synthase
CHEMBL4158
 IC50 7.25 7.25 56.2 4
Unchecked
CHEMBL612545
 IC50 7.25 7.25 56.2 1
A2780
CHEMBL614004
 IC50 7.12 7.12 75.9 1
LNCaP
CHEMBL612518
 IC50 6.66 6.66 218.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3M IC50 = 53.7 nM 7.27 Antiproliferative activity against human PC3M cells expressing Luc-C6 in lipid r... 26288680
Fatty acid synthase IC50 = 56.23 nM 7.25 Inhibition of fatty acid synthase (unknown origin) by scintillation proximity as... 26288680
Fatty acid synthase IC50 = 56.23 nM 7.25 Inhibition of fatty acid synthase keto-reductase domain (unknown origin) 26288680
Fatty acid synthase IC50 = 56.2 nM 7.25 Fatty Acid Synthase (FASN) Inhibition Scintillation Proximity Assay: In this ass... -
Unchecked IC50 = 56.2 nM 7.25 Fatty Acid Synthase Keto-reductase Domain (FASN KR) Inhibition: 10 μL assay buff... -
Fatty acid synthase IC50 = 56.2 nM 7.25 Inhibition Scintillation Proximity Assay: In this assay, inhibition of FASN acti... -
A2780 IC50 = 75.86 nM 7.12 Antiproliferative activity against human A2780 cells in lipid reduced medium in ... 26288680
LNCaP IC50 = 218.78 nM 6.66 Antiproliferative activity against human LNCAP cells in lipid reduced medium 26288680

Literature References

PubMed DOI Target Context # Activities
26288680 10.1021/acsmedchemlett.5b00275 Fatty acid synthase 2
26288680 10.1021/acsmedchemlett.5b00275 A2780 2
26288680 10.1021/acsmedchemlett.5b00275 LNCaP 1
26288680 10.1021/acsmedchemlett.5b00275 PC-3M 1

Data from ChEMBL 36 via Core Engine