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Compound Detail

CHEMBL386863

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c1ccc(/C(=N\Nc2nc3ccccc3o2)c2ccccn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL386863
Phase Preclinical
Structure Type MOL
InChI Key MFACIAMRCHKOFB-RELWKKBWSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

314.4
MW (Da)
4.09
ALogP
5
HBA
1
HBD
63.3
PSA (Ų)
0.46
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 C19H14N4O
MW 314.35
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -1.21

Activity Summary

IC50 12 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 7.37 7.37 42.7 3
HT-29
CHEMBL384
 IC50 7.36 7.36 43.6 3
CCRF-CEM
CHEMBL382
 IC50 7.11 7.11 77.6 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.92 6.92 120.0 2
Burkitts lymphoma cell
CHEMBL614365
 IC50 6.92 6.92 120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 43.0 nM 7.37 Antiproliferative activity against HeLa cells by SRB assay 17034140
HeLa IC50 = 42.66 nM 7.37 Cytotoxicity against Homo sapiens (human) HeLa cells assessed as growth inhibiti... -
HeLa IC50 = 43.0 nM 7.37 Cytotoxicity against Homo sapiens (human) HeLa cells assessed as growth inhibiti... -
HT-29 IC50 = 44.0 nM 7.36 Antiproliferative activity against HT29 cells by SRB assay 17034140
HT-29 IC50 = 43.65 nM 7.36 Cytotoxicity against Homo sapiens (human) HT-29 cells assessed as growth inhibit... -
HT-29 IC50 = 44.0 nM 7.36 Cytotoxicity against Homo sapiens (human) HT-29 cells assessed as growth inhibit... -
CCRF-CEM IC50 = 78.0 nM 7.11 Antiproliferative activity against CCRF-CEM cells by MTT assay 17034140
CCRF-CEM IC50 = 77.62 nM 7.11 Cytotoxicity against Homo sapiens (human) CCRF-CEM cells assessed as growth inhi... -
CCRF-CEM IC50 = 78.0 nM 7.11 Cytotoxicity against Homo sapiens (human) CCRF-CEM cells assessed as growth inhi... -
Burkitts lymphoma cell IC50 = 120.0 nM 6.92 Antiproliferative activity against Burkitt cells by MTT assay 17034140
NON-PROTEIN TARGET IC50 = 120.23 nM 6.92 Cytotoxicity against Homo sapiens (human) Burkitt lymphoma cells assessed as gro... -
NON-PROTEIN TARGET IC50 = 120.0 nM 6.92 Cytotoxicity against Homo sapiens (human) Burkitt lymphoma cells assessed as gro... -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-010-9510-3 HT-29 2
- 10.1007/s00044-010-9510-3 HeLa 2
- 10.1007/s00044-010-9510-3 CCRF-CEM 2
- 10.1007/s00044-010-9510-3 NON-PROTEIN TARGET 2
17034140 10.1021/jm060232u Burkitts lymphoma cell 1
17034140 10.1021/jm060232u CCRF-CEM 1
17034140 10.1021/jm060232u HeLa 1
17034140 10.1021/jm060232u HT-29 1

Data from ChEMBL 36 via Core Engine