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Compound Detail

CHEMBL71622

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Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OCC(O)CO)ccc3n(C)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL71622
Phase Preclinical
Structure Type MOL
InChI Key FISCAQGZIKWAAY-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
2.21
ALogP
7
HBA
3
HBD
99.8
PSA (Ų)
0.38
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30N4O4
MW 450.54
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.50

Activity Summary

IC50 2 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 6.3 6.3 500.0 1
B16
CHEMBL381
 IC50 6.02 6.02 954.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 500.0 nM 6.3 Inhibition of murine L1210 leukemia cell proliferation measured by the MTT assay 10377224
B16 IC50 = 954.5 nM 6.02 Inhibition of murine B16 melanoma cell proliferation measured by the MTT assay 10377224

Literature References

PubMed DOI Target Context # Activities
10377224 10.1021/jm981093m Mus musculus 6
10377224 10.1021/jm981093m L1210 1
10377224 10.1021/jm981093m B16 1

Data from ChEMBL 36 via Core Engine