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Compound Detail

CHEMBL95194

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COc1ccc(-c2nc3cc(-c4nc5cc(N)ccc5[nH]4)ccc3[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL95194
Phase Preclinical
Structure Type MOL
InChI Key IISVVDVIFPDONL-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
4.36
ALogP
4
HBA
3
HBD
92.6
PSA (Ų)
0.42
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17N5O
MW 355.40
Aromatic Rings 5
Heavy Atoms 27
NP-Likeness -0.69

Activity Summary

IC50 4 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RPMI 8402
CHEMBL612517
 IC50 5.77 5.31 1700.0 2
SK-MEL
CHEMBL614914
 IC50 5.21 5.21 6200.0 1
PC-3
CHEMBL390
 IC50 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RPMI 8402 IC50 = 1700.0 nM 5.77 Cytotoxicity towards lymphoblastoma (RPMI 8402) cells in human -
SK-MEL IC50 = 6200.0 nM 5.21 Cytotoxicity towards melanoma (SK-Mel) cells in human -
RPMI 8402 IC50 = 14000.0 nM 4.85 Cytotoxicity towards camptothecin resistant CPT-K5 cell line in human -
PC-3 IC50 = 19000.0 nM 4.72 Cytotoxicity towards prostatic carcinoma (PC3) cells in human -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(01)80831-3 RPMI 8402 2
- 10.1016/S0960-894X(01)80831-3 DNA topoisomerase 1 1
- 10.1016/S0960-894X(01)80831-3 SK-MEL 1
- 10.1016/S0960-894X(01)80831-3 PC-3 1
21273082 10.1016/j.bmc.2011.01.003 Unchecked 1

Data from ChEMBL 36 via Core Engine