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Compound Detail

CHEMBL149619

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CC(=O)Nc1cccc2c3c4c(cccc4cc12)C(=O)N(CCN(C)C)C3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL149619
Phase Preclinical
Structure Type MOL
InChI Key WKTJDJRPGUQVBC-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

375.4
MW (Da)
3.11
ALogP
4
HBA
1
HBD
69.7
PSA (Ų)
0.56
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 C22H21N3O3
MW 375.43
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.85

Activity Summary

IC50 4 meas. best 8.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.24 8.235 5.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 5.7 nM 8.24 Cytotoxicity against human Ovarian cancer cells -
NON-PROTEIN TARGET IC50 = 5.92 nM 8.23 Cytotoxicity against human melanoma cells -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-013-0554-z NON-PROTEIN TARGET 4
8960558 10.1021/jm960623g Melanoma cell 1
8960558 10.1021/jm960623g Ovarian carcinoma cell 1
8960558 10.1021/jm960623g L1210 1
8960558 10.1021/jm960623g Unchecked 1

Data from ChEMBL 36 via Core Engine