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Compound Detail

CHEMBL72944

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COc1ccc2c(c1)c1cc3c(C(=O)NCCN(C)C)nccc3c(C)c1n2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL72944
Phase Preclinical
Structure Type MOL
InChI Key RSKLKXULBJOANY-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
3.49
ALogP
5
HBA
1
HBD
59.4
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N4O2
MW 390.49
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.75

Activity Summary

IC50 3 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16
CHEMBL381
 IC50 6.48 6.48 333.6 1
L1210
CHEMBL386
 IC50 6.26 6.25 550.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16 IC50 = 333.6 nM 6.48 Inhibition of murine B16 melanoma cell proliferation measured by the MTT assay 10377224
L1210 IC50 = 550.8 nM 6.26 Inhibition of murine L1210 leukemia cell proliferation measured by the MTT assay 10377224
L1210 IC50 = 574.0 nM 6.24 In vitro cytotoxicity against L1210 (murine leukemia) cells. 8057291

Literature References

PubMed DOI Target Context # Activities
10377224 10.1021/jm981093m Mus musculus 6
8057291 10.1021/jm00041a024 L1210 1
10377224 10.1021/jm981093m L1210 1
10377224 10.1021/jm981093m B16 1

Data from ChEMBL 36 via Core Engine