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Compound Detail

CHEMBL4468240

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CN1c2ccc(F)cc2C(=O)N2CCn3c(cc4cc(OC5CCC5)ccc43)C21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4468240
Phase Preclinical
Structure Type MOL
InChI Key SKRHAMKDRRMOHX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
4.32
ALogP
4
HBA
0
HBD
37.7
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22FN3O2
MW 391.45
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.60

Activity Summary

IC50 2 meas. best 4.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 4.47 4.47 34150.0 1
A549
CHEMBL392
 IC50 4.01 4.01 98540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 34150.0 nM 4.47 Antiproliferative activity against human HCT116 cells assessed as reduction in c... 31880942
A549 IC50 = 98540.0 nM 4.01 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31880942

Literature References

PubMed DOI Target Context # Activities
31880942 10.1021/acs.jmedchem.9b01626 HCT-116 1
31880942 10.1021/acs.jmedchem.9b01626 MDA-MB-435 1
31880942 10.1021/acs.jmedchem.9b01626 A549 1

Data from ChEMBL 36 via Core Engine