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Compound Detail

CHEMBL4066617

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CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc(-c5nnc[nH]5)cc4)c[nH]c3n2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4066617
Phase Preclinical
Structure Type MOL
InChI Key TXVOPJZJHDPMNN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

524.6
MW (Da)
4.84
ALogP
8
HBA
4
HBD
142.7
PSA (Ų)
0.23
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H28N8O3
MW 524.59
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -0.82

Activity Summary

IC50 2 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CAL-51
CHEMBL1075411
 IC50 7.11 7.11 77.0 1
BT-474
CHEMBL614529
 IC50 5.31 5.31 4860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CAL-51 IC50 = 77.0 nM 7.11 Cytotoxicity against human CAL51 cells assessed as reduction in cell viability a... 28991472
BT-474 IC50 = 4860.0 nM 5.31 Cytotoxicity against human BT474 cells assessed as reduction in cell viability a... 28991472

Literature References

PubMed DOI Target Context # Activities
28991472 10.1021/acs.jmedchem.7b01223 Liver 1
28991472 10.1021/acs.jmedchem.7b01223 BT-474 1
28991472 10.1021/acs.jmedchem.7b01223 CAL-51 1

Data from ChEMBL 36 via Core Engine