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Compound Detail

CHEMBL72943

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Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OCC4C[C@@H]4c4ccccc4)ccc3n(C)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL72943
Phase Preclinical
Structure Type MOL
InChI Key VWXZMCCBPAHIRF-NRWPOFLRSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

506.6
MW (Da)
5.66
ALogP
5
HBA
1
HBD
59.4
PSA (Ų)
0.29
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H34N4O2
MW 506.65
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -0.46

Activity Summary

IC50 2 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16
CHEMBL381
 IC50 6.55 6.55 279.3 1
L1210
CHEMBL386
 IC50 6.43 6.43 374.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16 IC50 = 279.3 nM 6.55 Inhibition of murine B16 melanoma cell proliferation measured by the MTT assay 10377224
L1210 IC50 = 374.2 nM 6.43 Inhibition of murine L1210 leukemia 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