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Compound Detail

CHEMBL1652384

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Cc1cc2c(NCCN(C)C)c3c(c(NCCN(C)C)c2o1)C(=O)c1ccccc1C3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1652384
Phase Preclinical
Structure Type MOL
InChI Key CKWASGQMRNVGEM-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
3.46
ALogP
7
HBA
2
HBD
77.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30N4O3
MW 434.54
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.07

Activity Summary

IC50 7 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.68 6.34 210.0 2
CCRF-CEM
CHEMBL382
 IC50 6.36 6.36 440.0 1
L1210
CHEMBL386
 IC50 6.29 6.29 510.0 1
K562
CHEMBL385
 IC50 6.22 6.22 600.0 1
HCT-116
CHEMBL394
 IC50 5.58 5.35 2600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 210.0 nM 6.68 Cytotoxicity against human Molt4/C8 cells after 72 hrs by MTT assay 21144624
CCRF-CEM IC50 = 440.0 nM 6.36 Cytotoxicity against human CEM cells after 72 hrs by MTT assay 21144624
L1210 IC50 = 510.0 nM 6.29 Cytotoxicity against mouse L1210 cells after 48 hrs by MTT assay 21144624
K562 IC50 = 600.0 nM 6.22 Cytotoxicity against human K562 cells after 72 hrs by MTT assay 21144624
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Cytotoxicity against human K562/4 cells after 72 hrs by MTT assay 21144624
HCT-116 IC50 = 2600.0 nM 5.58 Cytotoxicity against human p53 knockout HCT116 cells after 72 hrs by MTT assay 21144624
HCT-116 IC50 = 7500.0 nM 5.12 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 21144624

Literature References

PubMed DOI Target Context # Activities
21144624 10.1016/j.ejmech.2010.11.017 HCT-116 3
21144624 10.1016/j.ejmech.2010.11.017 NON-PROTEIN TARGET 2
21144624 10.1016/j.ejmech.2010.11.017 K562 2
21144624 10.1016/j.ejmech.2010.11.017 L1210 1
21144624 10.1016/j.ejmech.2010.11.017 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine