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Compound Detail

CHEMBL4074949

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Cl.Cl.NCCNCc1c2ccccc2cc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4074949
Phase Preclinical
Structure Type MOL
InChI Key NONDRTXLJRJESW-UHFFFAOYSA-N
Parent Compound CHEMBL4116410
Active Moiety CHEMBL4116410
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

250.3
MW (Da)
3.04
ALogP
2
HBA
2
HBD
38.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20Cl2N2
MW 323.27
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -0.40

Activity Summary

IC50 3 meas. best 5.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.71 5.165 1960.0 2
CHO-MG
CHEMBL614558
 IC50 4.95 4.95 11330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1960.0 nM 5.71 Substrate activity at PTS in CHO cells assessed as reduction in cell viability a... 28976754
CHO-MG IC50 = 11330.0 nM 4.95 Cytotoxicity against CHO-MG cells assessed as reduction in cell viability after ... 28976754
Unchecked IC50 = 24100.0 nM 4.62 Antiproliferative activity against human L3.6p1 cells after 48 hrs in presence o... 28976754

Literature References

PubMed DOI Target Context # Activities
28976754 10.1021/acs.jmedchem.7b01222 Unchecked 5
28976754 10.1021/acs.jmedchem.7b01222 CHO-MG 1

Data from ChEMBL 36 via Core Engine