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Compound Detail

CHEMBL4210483

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N#Cc1ccc2c(ccn2Cc2cc(CN3CCCC3)c(O)c3ncccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4210483
Phase Preclinical
Structure Type MOL
InChI Key IDDFHBVRMUTBGI-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

382.5
MW (Da)
4.41
ALogP
5
HBA
1
HBD
65.1
PSA (Ų)
0.57
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 C24H22N4O
MW 382.47
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.29

Activity Summary

IC50 3 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-375
CHEMBL613859
 IC50 6.0 6.0 1000.0 1
WM164
CHEMBL4630701
 IC50 5.96 5.96 1100.0 1
M14
CHEMBL614317
 IC50 5.29 5.29 5100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-375 IC50 = 1000.0 nM 6.0 Growth inhibition of human A375 cells after 72 hrs by MTS assay 29501942
WM164 IC50 = 1100.0 nM 5.96 Growth inhibition of human WM164 cells after 72 hrs by MTS assay 29501942
M14 IC50 = 5100.0 nM 5.29 Growth inhibition of human M14 cells after 72 hrs by MTS assay 29501942

Literature References

PubMed DOI Target Context # Activities
29501942 10.1016/j.ejmech.2018.02.045 Unchecked 2
29501942 10.1016/j.ejmech.2018.02.045 WM164 1
29501942 10.1016/j.ejmech.2018.02.045 A-375 1
29501942 10.1016/j.ejmech.2018.02.045 RPMI-7951 1
29501942 10.1016/j.ejmech.2018.02.045 M14 1

Data from ChEMBL 36 via Core Engine