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Compound Detail

CHEMBL214409

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C/C(=N\Nc1nc2ccccc2o1)c1nccnc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL214409
Phase Preclinical
Structure Type MOL
InChI Key YNKGWAULJYBWQF-VCHYOVAHSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

267.3
MW (Da)
2.76
ALogP
6
HBA
1
HBD
76.2
PSA (Ų)
0.58
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 C14H13N5O
MW 267.29
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.12

Activity Summary

IC50 12 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 6.89 6.2233 128.8 3
HeLa
CHEMBL399
 IC50 6.73 6.0633 186.2 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.05 6.05 891.2 2
Burkitts lymphoma cell
CHEMBL614365
 IC50 6.05 6.05 900.0 1
HT-29
CHEMBL384
 IC50 5.67 5.67 2138.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 128.82 nM 6.89 Cytotoxicity against Homo sapiens (human) CCRF-CEM cells assessed as growth inhi... -
HeLa IC50 = 186.21 nM 6.73 Cytotoxicity against Homo sapiens (human) HeLa cells assessed as growth inhibiti... -
Burkitts lymphoma cell IC50 = 900.0 nM 6.05 Antiproliferative activity against Burkitt cells by MTT assay 17034140
NON-PROTEIN TARGET IC50 = 891.25 nM 6.05 Cytotoxicity against Homo sapiens (human) Burkitt lymphoma cells assessed as gro... -
NON-PROTEIN TARGET IC50 = 900.0 nM 6.05 Cytotoxicity against Homo sapiens (human) Burkitt lymphoma cells assessed as gro... -
CCRF-CEM IC50 = 1300.0 nM 5.89 Antiproliferative activity against CCRF-CEM cells by MTT assay 17034140
CCRF-CEM IC50 = 1300.0 nM 5.89 Cytotoxicity against Homo sapiens (human) CCRF-CEM cells assessed as growth inhi... -
HeLa IC50 = 1860.0 nM 5.73 Antiproliferative activity against HeLa cells by SRB assay 17034140
HeLa IC50 = 1860.0 nM 5.73 Cytotoxicity against Homo sapiens (human) HeLa cells assessed as growth inhibiti... -
HT-29 IC50 = 2140.0 nM 5.67 Antiproliferative activity against HT29 cells by SRB assay 17034140
HT-29 IC50 = 2137.96 nM 5.67 Cytotoxicity against Homo sapiens (human) HT-29 cells assessed as growth inhibit... -
HT-29 IC50 = 2140.0 nM 5.67 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