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Compound Detail

CHEMBL108809

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CCc1c2c(nc3ccc(N4CCCC4N4CCCC4OC(N)=O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL108809
Phase Preclinical
Structure Type MOL
InChI Key LTTNCJQRXVHOGU-TVTFQUIASA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

573.6
MW (Da)
3.09
ALogP
10
HBA
2
HBD
140.2
PSA (Ų)
0.34
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H35N5O6
MW 573.65
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness 0.86

Activity Summary

IC50 3 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.57 6.57 270.0 1
DC3F
CHEMBL612702
 IC50 6.43 6.43 372.0 1
833K
CHEMBL613103
 IC50 6.31 6.31 487.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 270.0 nM 6.57 Tested in vitro for growth inhibitory activity against HL60 (human promyelocytic... -
DC3F IC50 = 372.0 nM 6.43 Tested in vitro for growth inhibitory activity against DC-3F (hamster lung) cell... -
833K IC50 = 487.0 nM 6.31 Tested in vitro for growth inhibitory activity against 833K (human teratorcarcin... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(97)10181-0 Unchecked 2
- 10.1016/S0960-894X(97)10181-0 HL-60 1
- 10.1016/S0960-894X(97)10181-0 833K 1
- 10.1016/S0960-894X(97)10181-0 DC3F 1

Data from ChEMBL 36 via Core Engine