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Compound Detail

CHEMBL4066132

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O=C(Nc1ccc(F)c(Cl)c1)c1cccnc1NCc1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4066132
Phase Preclinical
Structure Type MOL
InChI Key XNRLSVDRMONUNU-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

356.8
MW (Da)
4.13
ALogP
4
HBA
2
HBD
66.9
PSA (Ų)
0.72
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 C18H14ClFN4O
MW 356.79
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -2.13

Activity Summary

IC50 2 meas. best 4.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562/A02
CHEMBL4296448
 IC50 4.55 4.55 27930.0 1
K562
CHEMBL385
 IC50 4.1 4.1 78920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562/A02 IC50 = 27930.0 nM 4.55 Cytotoxicity against human K562/A02 cells overexpressing P-gp after 48 hrs by MT... 28301155
K562 IC50 = 78920.0 nM 4.1 Cytotoxicity against human K562 cells after 48 hrs by MTT assay 28301155

Literature References

PubMed DOI Target Context # Activities
28301155 10.1021/acs.jmedchem.6b01879 K562/A02 2
28301155 10.1021/acs.jmedchem.6b01879 K562 1
28301155 10.1021/acs.jmedchem.6b01879 ATP-dependent translocase ABCB1 1

Data from ChEMBL 36 via Core Engine