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Compound Detail

CHEMBL4866731

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Cc1c(NC(=O)C2CCNCC2)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4866731
Phase Preclinical
Structure Type MOL
InChI Key LZCMUWSOPGQWFH-DHDCSXOGSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

368.4
MW (Da)
2.89
ALogP
3
HBA
4
HBD
86.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21FN4O2
MW 368.41
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.01

Activity Summary

IC50 2 meas. best 6.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLM-13
CHEMBL3706572
 IC50 6.84 6.84 142.8 1
MV4-11
CHEMBL613835
 IC50 6.75 6.75 177.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLM-13 IC50 = 142.8 nM 6.84 Antiproliferative activity against human MOLM-13 cells incubated for 72 hrs by C... 33797247
MV4-11 IC50 = 177.0 nM 6.75 Antiproliferative activity against human MV4-11 cells incubated for 72 hrs by Ce... 33797247

Literature References

PubMed DOI Target Context # Activities
33797247 10.1021/acs.jmedchem.0c02247 MV4-11 1
33797247 10.1021/acs.jmedchem.0c02247 MOLM-13 1
33797247 10.1021/acs.jmedchem.0c02247 Receptor-type tyrosine-protein kinase FLT3 1

Data from ChEMBL 36 via Core Engine