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Compound Detail

CHEMBL54666

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COc1cc2c(cc1OCc1ccccc1)N=C[C@@H]1CCCN1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL54666
Phase Preclinical
Structure Type MOL
InChI Key PXXBSLZVZRNTAD-HNNXBMFYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

336.4
MW (Da)
3.59
ALogP
4
HBA
0
HBD
51.1
PSA (Ų)
0.86
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 C20H20N2O3
MW 336.39
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.03

Activity Summary

IC50 3 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 6.43 6.43 370.0 1
CH1
CHEMBL614455
 IC50 6.0 6.0 1000.0 1
L1210
CHEMBL386
 IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 370.0 nM 6.43 Tested for cytotoxicity against ADJ/PC6 plasmacytoma 10354403
CH1 IC50 = 1000.0 nM 6.0 Tested for cytotoxicity against CH1 human ovarian cells 10354403
L1210 IC50 = 3000.0 nM 5.52 Tested for cytotoxicity against L1210 Leukemia cell 10354403

Literature References

PubMed DOI Target Context # Activities
10969983 10.1016/s0960-894x(00)00350-4 Nucleic Acid 3
10969982 10.1016/s0960-894x(00)00351-6 Nucleic Acid 3
15012990 10.1016/j.bmcl.2003.12.017 A2780 3
15012990 10.1016/j.bmcl.2003.12.017 CH1 3
15012990 10.1016/j.bmcl.2003.12.017 Nucleic Acid 3
10354403 10.1021/jm981117p Calf thymus DNA 3
10969982 10.1016/s0960-894x(00)00351-6 A2780 2
10969983 10.1016/s0960-894x(00)00350-4 CH1 2
10969983 10.1016/s0960-894x(00)00350-4 Unchecked 2
10969983 10.1016/s0960-894x(00)00350-4 A2780 2
10969982 10.1016/s0960-894x(00)00351-6 CH1 2
10969982 10.1016/s0960-894x(00)00351-6 Unchecked 2
10354403 10.1021/jm981117p ADMET 1
10354403 10.1021/jm981117p CH1 1
10354403 10.1021/jm981117p L1210 1
10969983 10.1016/s0960-894x(00)00350-4 SK-OV-3 1
15012990 10.1016/j.bmcl.2003.12.017 SK-OV-3 1
10969982 10.1016/s0960-894x(00)00351-6 SK-OV-3 1

Data from ChEMBL 36 via Core Engine