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Compound Detail

CHEMBL26037

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Nc1nc(Cl)c2ncn([C@H]3CCC[C@H]3CO)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL26037
Phase Preclinical
Structure Type MOL
InChI Key HHLAGTZBDGJZAA-BQBZGAKWSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

267.7
MW (Da)
1.40
ALogP
6
HBA
2
HBD
89.8
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H14ClN5O
MW 267.72
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness 0.13

Activity Summary

IC50 3 meas. best 4.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLT-4
CHEMBL614177
 IC50 4.31 4.31 49100.0 1
L1210
CHEMBL386
 IC50 4.15 4.15 71400.0 1
CCRF-CEM
CHEMBL382
 IC50 4.08 4.08 83000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLT-4 IC50 = 49100.0 nM 4.31 Antitumor activity was evaluated against Molt4/C8 cell line 9871764
L1210 IC50 = 71400.0 nM 4.15 Antitumor activity was evaluated against L1210 cell line 9871764
CCRF-CEM IC50 = 83000.0 nM 4.08 Antitumor activity was evaluated against CEM cell line 9871764

Literature References

PubMed DOI Target Context # Activities
9871764 10.1016/s0960-894x(98)00216-9 L1210 1
9871764 10.1016/s0960-894x(98)00216-9 MOLT-4 1
9871764 10.1016/s0960-894x(98)00216-9 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine