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Compound Detail

CHEMBL133514

BENZOSAMPANGINE
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O=C1c2ccccc2-c2nccc3c2c1nc1ccccc13
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL133514
Name BENZOSAMPANGINE
Phase Preclinical
Structure Type MOL
InChI Key SGZVAGOBRALNLJ-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

282.3
MW (Da)
3.99
ALogP
3
HBA
0
HBD
42.9
PSA (Ų)
0.40
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H10N2O
MW 282.30
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness 0.49

Activity Summary

IC50 3 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 5.8 5.8 1600.0 1
CHO
CHEMBL613853
 IC50 4.75 4.75 18000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 1600.0 nM 5.8 In vitro cytotoxic activity against mouse leukemia (P388 ) cell line -
CHO IC50 = 18000.0 nM 4.75 In vitro cytotoxic activity against DNA-double strand break repair deficient Chi... -
CHO IC50 = 18000.0 nM 4.75 In vitro cytotoxic activity against DNA-double strand break repair deficient Chi... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00106-4 CHO 4
- 10.1016/0960-894X(95)00106-4 Candida albicans 2
- 10.1016/0960-894X(95)00106-4 Amorphotheca resinae 1
23850570 10.1016/j.ejmech.2013.06.010 Mycobacterium intracellulare 1
10757729 10.1021/np990493p Cryptococcus neoformans 1
10757729 10.1021/np990493p Aspergillus fumigatus 1
10757729 10.1021/np990493p Candida albicans 1
1433213 10.1021/jm00100a012 Mycobacterium intracellulare 1
1433213 10.1021/jm00100a012 Aspergillus fumigatus 1
1433213 10.1021/jm00100a012 Cryptococcus neoformans 1
1433213 10.1021/jm00100a012 Candida albicans 1
- 10.1016/0960-894X(95)00106-4 P388 1
- 10.1016/0960-894X(95)00106-4 Trichophyton benhamiae 1
- 10.1016/0960-894X(95)00106-4 Pseudomonas aeruginosa 1
- 10.1016/0960-894X(95)00106-4 Escherichia coli 1
- 10.1016/0960-894X(95)00106-4 Bacillus subtilis 1
- 10.1016/0960-894X(95)00106-4 MCF7 1
- 10.1016/0960-894X(95)00106-4 HCT-116 1

Data from ChEMBL 36 via Core Engine