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Compound Detail

CHEMBL3785738

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CC1=NN(C(=O)CN2CCC(Cl)CC2)C(c2ccccc2O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3785738
Phase Preclinical
Structure Type MOL
InChI Key RNVXQTZFTYJBMP-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

335.8
MW (Da)
2.74
ALogP
4
HBA
1
HBD
56.1
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H22ClN3O2
MW 335.84
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.85

Activity Summary

IC50 4 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bcap37
CHEMBL613842
 IC50 4.54 4.54 28570.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.52 4.49 30310.0 2
HepG2
CHEMBL395
 IC50 4.38 4.38 42100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bcap37 IC50 = 28570.0 nM 4.54 Cytotoxicity against human Bcap37 cells after 48 hrs by MTT assay 26900656
NON-PROTEIN TARGET IC50 = 30310.0 nM 4.52 Cytotoxicity against human MGC803 cells after 48 hrs by MTT assay 26900656
NON-PROTEIN TARGET IC50 = 34800.0 nM 4.46 Cytotoxicity against human PC3 cells after 48 hrs by MTT assay 26900656
HepG2 IC50 = 42100.0 nM 4.38 Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay 26900656

Literature References

PubMed DOI Target Context # Activities
26900656 10.1016/j.ejmech.2016.02.009 NON-PROTEIN TARGET 2
26900656 10.1016/j.ejmech.2016.02.009 HepG2 1
26900656 10.1016/j.ejmech.2016.02.009 Bcap37 1

Data from ChEMBL 36 via Core Engine