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Compound Detail

CHEMBL3298662

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CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4ccc(C#N)n4[C@@H]3C[C@]21O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3298662
Phase Preclinical
Structure Type MOL
InChI Key QQGBTWJNWJTQSM-DNJQJEMRSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

287.3
MW (Da)
-0.87
ALogP
5
HBA
3
HBD
110.4
PSA (Ų)
0.58
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H13N5O3
MW 287.28
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 1.27

Activity Summary

EC50 8 meas. best 6.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.15 5.2986 710.0 7
HeLa
CHEMBL399
 EC50 5.47 5.47 3400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 710.0 nM 6.15 Antitumor activity against CLL2 cells isolated from CLL patient assessed as cell... 24673739
NON-PROTEIN TARGET EC50 = 840.0 nM 6.08 Antitumor activity against CLL6 cells isolated from CLL patient assessed as cell... 24673739
HeLa EC50 = 3400.0 nM 5.47 Antitumor activity against human HeLa cells assessed as cell viability by MTT as... 24673739
NON-PROTEIN TARGET EC50 = 4790.0 nM 5.32 Antitumor activity against CLL5 cells isolated from CLL patient assessed as cell... 24673739
NON-PROTEIN TARGET EC50 = 8370.0 nM 5.08 Antitumor activity against CLL3 cells isolated from CLL patient assessed as cell... 24673739
NON-PROTEIN TARGET EC50 = 8410.0 nM 5.08 Antitumor activity against CLL4 cells isolated from CLL patient assessed as cell... 24673739
NON-PROTEIN TARGET EC50 = 11100.0 nM 4.96 Antitumor activity against CLL1 cells isolated from CLL patient assessed as cell... 24673739
NON-PROTEIN TARGET EC50 = 38000.0 nM 4.42 Antitumor activity against human JVM2 cells assessed as cell viability after 48 ... 24673739

Literature References

PubMed DOI Target Context # Activities
24673739 10.1021/jm4016922 NON-PROTEIN TARGET 7
24673739 10.1021/jm4016922 HeLa 1

Data from ChEMBL 36 via Core Engine