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Compound Detail

CHEMBL117845

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Cc1nc(-c2c3ccccc3nc3ccccc23)sc1CCOC(=O)c1ccc(N/N=N/c2ccc(C(=O)OCCN3CCOCC3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL117845
Phase Preclinical
Structure Type MOL
InChI Key RREBREOGXQVBFW-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

700.8
MW (Da)
7.82
ALogP
11
HBA
1
HBD
127.6
PSA (Ų)
0.06
QED
3
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H36N6O5S
MW 700.82
Aromatic Rings 6
Heavy Atoms 51
NP-Likeness -1.03

Activity Summary

IC50 2 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 5.58 5.58 2600.0 1
L1210
CHEMBL386
 IC50 4.5 4.5 32000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 2600.0 nM 5.58 Concentration required to inhibit the cell growth by 50 % after 96 hr A2780 leuk... 7658436
L1210 IC50 = 32000.0 nM 4.5 Concentration required to inhibit the cell growth by 50 % after 48 hr in L1210 l... 7658436

Literature References

PubMed DOI Target Context # Activities
7658436 10.1021/jm00018a009 Nucleic Acid 4
7658436 10.1021/jm00018a009 Calf thymus DNA 2
7658436 10.1021/jm00018a009 L1210 1
7658436 10.1021/jm00018a009 A2780 1

Data from ChEMBL 36 via Core Engine