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Compound Detail

CHEMBL4633034

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O=C(NC1CCCc2ccccc21)c1cnn2c(C(F)F)cc(C3CC3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4633034
Phase Preclinical
Structure Type MOL
InChI Key ZDQUPLLXFABRCF-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

382.4
MW (Da)
4.35
ALogP
4
HBA
1
HBD
59.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20F2N4O
MW 382.41
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.79

Activity Summary

IC50 2 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-375
CHEMBL613859
 IC50 5.3 5.3 5000.0 1
Daoy
CHEMBL612519
 IC50 5.12 5.12 7500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-375 IC50 = 5000.0 nM 5.3 Antiproliferative activity against human A375 cells assessed as reduction in cel... 32435392
Daoy IC50 = 7500.0 nM 5.12 Antiproliferative activity against human DaOY cells assessed as reduction in cel... 32435392

Literature References

PubMed DOI Target Context # Activities
32435392 10.1021/acsmedchemlett.9b00639 Zinc finger protein GLI1 2
32435392 10.1021/acsmedchemlett.9b00639 A-375 1
32435392 10.1021/acsmedchemlett.9b00639 Daoy 1

Data from ChEMBL 36 via Core Engine