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Compound Detail

CHEMBL1256693

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Nc1ccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1256693
Phase Preclinical
Structure Type MOL
InChI Key GAAKALASJNGQKD-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
3.65
ALogP
3
HBA
1
HBD
32.5
PSA (Ų)
0.86
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 C19H22F3N3
MW 349.40
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.47

Activity Summary

EC50 7 meas. best 7.51
IC50 2 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 7.51 6.4071 31.0 7
Plasmodium falciparum
CHEMBL364
 IC50 5.2 5.1 6309.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 31.0 nM 7.51 Antiproliferative activity against mouse neural precursor cells by MTT assay 17417631
NON-PROTEIN TARGET EC50 = 97.0 nM 7.01 Antiproliferative activity against mouse neural precursor cells by colony format... 17417631
NON-PROTEIN TARGET EC50 = 169.0 nM 6.77 Antiproliferative activity against mouse medulloblastoma cells harboring heteroz... 17417631
NON-PROTEIN TARGET EC50 = 220.0 nM 6.66 Antiproliferative activity against human fetal neural precursor cells by MTT ass... 17417631
NON-PROTEIN TARGET EC50 = 310.0 nM 6.51 Antiproliferative activity against human GBM2 cells by MTT assay 17417631
NON-PROTEIN TARGET EC50 = 1870.0 nM 5.73 Antiproliferative activity against human GBM1 cells by MTT assay 17417631
Plasmodium falciparum IC50 = 6309.57 nM 5.2 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
NON-PROTEIN TARGET EC50 = 21820.0 nM 4.66 Antiproliferative activity against mouse astrocyte cells by MTT assay 17417631

Literature References

PubMed DOI Target Context # Activities
17417631 10.1038/nchembio873 NON-PROTEIN TARGET 8
17417631 10.1038/nchembio873 Unchecked 5
19734910 10.1038/nchembio.215 Plasmodium falciparum 2
17417631 10.1038/nchembio873 Molecular identity unknown 1

Data from ChEMBL 36 via Core Engine