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Compound Detail

CHEMBL2402951

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NC1CCC(Nc2nc(NCc3ccc(Br)nc3)c3ncn(C4CCCC4)c3n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2402951
Phase Preclinical
Structure Type MOL
InChI Key ZGIJHVOJVKEPEE-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

485.4
MW (Da)
4.39
ALogP
8
HBA
3
HBD
106.6
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29BrN8
MW 485.43
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.01

Activity Summary

IC50 6 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.32 6.32 483.0 1
HCT-116
CHEMBL394
 IC50 6.24 6.24 577.0 1
HeLa
CHEMBL399
 IC50 6.2 6.2 633.0 1
G-361
CHEMBL614036
 IC50 6.19 6.19 640.0 1
HOS
CHEMBL614736
 IC50 6.03 6.03 935.0 1
K562
CHEMBL385
 IC50 5.93 5.93 1177.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 483.0 nM 6.32 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 23829517
HCT-116 IC50 = 577.0 nM 6.24 Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h... 23829517
HeLa IC50 = 633.0 nM 6.2 Cytotoxicity against human HeLa cells assessed as growth inhibition after 72 hrs... 23829517
G-361 IC50 = 640.0 nM 6.19 Cytotoxicity against human G361 cells assessed as growth inhibition after 72 hrs... 23829517
HOS IC50 = 935.0 nM 6.03 Cytotoxicity against human HOS cells assessed as growth inhibition after 72 hrs ... 23829517
K562 IC50 = 1177.0 nM 5.93 Cytotoxicity against human K562 cells assessed as growth inhibition after 72 hrs... 23829517

Literature References

PubMed DOI Target Context # Activities
23829517 10.1021/jm4006884 HeLa 1
23829517 10.1021/jm4006884 HCT-116 1
23829517 10.1021/jm4006884 HOS 1
23829517 10.1021/jm4006884 G-361 1
23829517 10.1021/jm4006884 MCF7 1
23829517 10.1021/jm4006884 K562 1

Data from ChEMBL 36 via Core Engine