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Compound Detail

CHEMBL4287101

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COc1ccc(C(=O)Cn2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4287101
Phase Preclinical
Structure Type MOL
InChI Key PDXQBWWPNSWLNU-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

385.5
MW (Da)
4.17
ALogP
5
HBA
1
HBD
60.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23N3O2
MW 385.47
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.95

Activity Summary

IC50 3 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 6.0 6.0 1000.0 1
ZR-75-30
CHEMBL1075613
 IC50 5.92 5.92 1200.0 1
A549
CHEMBL392
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 30109001
A549 IC50 = 1200.0 nM 5.92 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 30109001
ZR-75-30 IC50 = 1200.0 nM 5.92 Antiproliferative activity against human ZR-7530 cells after 72 hrs by MTT assay 30109001

Literature References

PubMed DOI Target Context # Activities
30109001 10.1039/C8MD00219C Unchecked 2
30109001 10.1039/C8MD00219C A549 1
30109001 10.1039/C8MD00219C HCT-116 1
30109001 10.1039/C8MD00219C ZR-75-30 1

Data from ChEMBL 36 via Core Engine