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Compound Detail

CHEMBL2391734

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CN(C)Cc1cc(/C=C2\CCC/C(=C\c3ccc(O)c(CN(C)C)c3)C2=O)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2391734
Phase Preclinical
Structure Type MOL
InChI Key UJECSONHGKGSEE-ZIOPAAQOSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

420.6
MW (Da)
4.44
ALogP
5
HBA
2
HBD
64.0
PSA (Ų)
0.68
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 C26H32N2O3
MW 420.55
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.18

Activity Summary

IC50 8 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Radical scavenging activity
CHEMBL613712
 IC50 5.64 5.64 2300.0 1
CCRF-CEM
CHEMBL382
 IC50 5.4 5.4 4000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.39 5.39 4050.0 1
SGC-7901
CHEMBL614909
 IC50 5.19 5.19 6500.0 1
L1210
CHEMBL386
 IC50 5.11 5.11 7840.0 1
HCT-116
CHEMBL394
 IC50 4.96 4.96 10900.0 1
HepG2
CHEMBL395
 IC50 4.59 4.59 25800.0 1
A549
CHEMBL392
 IC50 4.53 4.53 29500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Radical scavenging activity IC50 = 2300.0 nM 5.64 Antioxidant activity assessed as DPPH free radical scavenging activity 23357628
CCRF-CEM IC50 = 4000.0 nM 5.4 Antiproliferative activity against human CEM cells assessed as cell survival aft... 26727215
NON-PROTEIN TARGET IC50 = 4050.0 nM 5.39 Antiproliferative activity against human Molt4/C8 cells assessed as cell surviva... 26727215
SGC-7901 IC50 = 6500.0 nM 5.19 Cytotoxicity against human SGC7901 cells assessed as growth inhibition after 72 ... 23357628
L1210 IC50 = 7840.0 nM 5.11 Antiproliferative activity against mouse L1210 cells assessed as cell survival a... 26727215
HCT-116 IC50 = 10900.0 nM 4.96 Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h... 23357628
HepG2 IC50 = 25800.0 nM 4.59 Cytotoxicity against human HepG2 cells assessed as growth inhibition after 72 hr... 23357628
A549 IC50 = 29500.0 nM 4.53 Cytotoxicity against human A549 cells assessed as growth inhibition after 72 hrs... 23357628

Literature References

PubMed DOI Target Context # Activities
23357628 10.1016/j.bmcl.2012.12.098 NON-PROTEIN TARGET 6
23357628 10.1016/j.bmcl.2012.12.098 Radical scavenging activity 6
26727215 10.1021/acs.jmedchem.5b01706 NON-PROTEIN TARGET 5
26727215 10.1021/acs.jmedchem.5b01706 ADMET 3
26727215 10.1021/acs.jmedchem.5b01706 HSC-2 3
26727215 10.1021/acs.jmedchem.5b01706 HSC-3 3
26727215 10.1021/acs.jmedchem.5b01706 HSC-4 3
26727215 10.1021/acs.jmedchem.5b01706 HL-60 3
23357628 10.1016/j.bmcl.2012.12.098 No relevant target 2
23357628 10.1016/j.bmcl.2012.12.098 HCT-116 1
23357628 10.1016/j.bmcl.2012.12.098 A549 1
23357628 10.1016/j.bmcl.2012.12.098 SGC-7901 1
23357628 10.1016/j.bmcl.2012.12.098 HepG2 1
26727215 10.1021/acs.jmedchem.5b01706 L1210 1
26727215 10.1021/acs.jmedchem.5b01706 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine