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Compound Detail

CHEMBL385553

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CC(C)/C(=N\Nc1nc2ccccc2o1)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL385553
Phase Preclinical
Structure Type MOL
InChI Key MECCJZGDWCYACX-XDJHFCHBSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

280.3
MW (Da)
3.70
ALogP
5
HBA
1
HBD
63.3
PSA (Ų)
0.58
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 C16H16N4O
MW 280.33
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.22

Activity Summary

IC50 12 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.85 7.85 14.0 2
Burkitts lymphoma cell
CHEMBL614365
 IC50 7.85 7.85 14.0 1
CCRF-CEM
CHEMBL382
 IC50 7.68 7.68 20.9 3
HeLa
CHEMBL399
 IC50 6.73 6.73 185.0 3
HT-29
CHEMBL384
 IC50 6.19 6.19 645.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Burkitts lymphoma cell IC50 = 14.0 nM 7.85 Antiproliferative activity against Burkitt cells by MTT assay 17034140
NON-PROTEIN TARGET IC50 = 14.13 nM 7.85 Cytotoxicity against Homo sapiens (human) Burkitt lymphoma cells assessed as gro... -
NON-PROTEIN TARGET IC50 = 14.0 nM 7.85 Cytotoxicity against Homo sapiens (human) Burkitt lymphoma cells assessed as gro... -
CCRF-CEM IC50 = 21.0 nM 7.68 Antiproliferative activity against CCRF-CEM cells by MTT assay 17034140
CCRF-CEM IC50 = 20.89 nM 7.68 Cytotoxicity against Homo sapiens (human) CCRF-CEM cells assessed as growth inhi... -
CCRF-CEM IC50 = 21.0 nM 7.68 Cytotoxicity against Homo sapiens (human) CCRF-CEM cells assessed as growth inhi... -
HeLa IC50 = 185.0 nM 6.73 Antiproliferative activity against HeLa cells by SRB assay 17034140
HeLa IC50 = 186.21 nM 6.73 Cytotoxicity against Homo sapiens (human) HeLa cells assessed as growth inhibiti... -
HeLa IC50 = 185.0 nM 6.73 Cytotoxicity against Homo sapiens (human) HeLa cells assessed as growth inhibiti... -
HT-29 IC50 = 645.0 nM 6.19 Antiproliferative activity against HT29 cells by SRB assay 17034140
HT-29 IC50 = 645.65 nM 6.19 Cytotoxicity against Homo sapiens (human) HT-29 cells assessed as growth inhibit... -
HT-29 IC50 = 645.0 nM 6.19 Cytotoxicity against Homo sapiens (human) HT-29 cells assessed as growth inhibit... -

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