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Compound Detail

CHEMBL3298667

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

Basic Information

ChEMBL ID CHEMBL3298667
Phase Preclinical
Structure Type MOL
InChI Key ZXFWJADVBRPYSU-WJOUQXRDSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

388.2
MW (Da)
-0.14
ALogP
4
HBA
3
HBD
86.6
PSA (Ų)
0.54
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 C12H13IN4O3
MW 388.17
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 1.55

Activity Summary

EC50 8 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.14 5.4343 730.0 7
HeLa
CHEMBL399
 EC50 5.93 5.93 1180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 730.0 nM 6.14 Antitumor activity against CLL2 cells isolated from CLL patient assessed as cell... 24673739
HeLa EC50 = 1180.0 nM 5.93 Antitumor activity against human HeLa cells assessed as cell viability by MTT as... 24673739
NON-PROTEIN TARGET EC50 = 2620.0 nM 5.58 Antitumor activity against human JVM2 cells assessed as cell viability after 48 ... 24673739
NON-PROTEIN TARGET EC50 = 3040.0 nM 5.52 Antitumor activity against CLL4 cells isolated from CLL patient assessed as cell... 24673739
NON-PROTEIN TARGET EC50 = 3060.0 nM 5.51 Antitumor activity against CLL5 cells isolated from CLL patient assessed as cell... 24673739
NON-PROTEIN TARGET EC50 = 5960.0 nM 5.22 Antitumor activity against CLL1 cells isolated from CLL patient assessed as cell... 24673739
NON-PROTEIN TARGET EC50 = 6610.0 nM 5.18 Antitumor activity against CLL3 cells isolated from CLL patient assessed as cell... 24673739
NON-PROTEIN TARGET EC50 = 12900.0 nM 4.89 Antitumor activity against CLL6 cells isolated from CLL patient assessed as cell... 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