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Compound Detail

CHEMBL3325722

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COc1cc([C@H](CC=C(C)C)OCCC(C)C)c(OC)c2c1/C(=N/O)C=C/C2=N\O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3325722
Phase Preclinical
Structure Type MOL
InChI Key CKZRQKQMASLJKO-KWPRHPNPSA-N
16
Targets
19
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
5.09
ALogP
7
HBA
2
HBD
92.9
PSA (Ų)
0.33
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H32N2O5
MW 416.52
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness 0.89

Activity Summary

IC50 19 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.4 5.635 400.0 2
HCT-15
CHEMBL612263
 IC50 6.2 6.2 630.0 1
HCT-116
CHEMBL394
 IC50 5.97 5.97 1080.0 1
HepG2
CHEMBL395
 IC50 5.66 5.66 2200.0 1
Unchecked
CHEMBL612545
 IC50 5.64 5.64 2300.0 1
MGC-803
CHEMBL3706566
 IC50 5.63 5.63 2330.0 1
Bel-7402
CHEMBL614279
 IC50 5.47 5.47 3370.0 1
MDA-MB-231
CHEMBL400
 IC50 5.04 5.04 9100.0 1
MCF7
CHEMBL387
 IC50 4.94 4.845 11400.0 2
DU-145
CHEMBL613508
 IC50 4.82 4.665 15300.0 2
A549
CHEMBL392
 IC50 4.78 4.78 16800.0 1
CWR22R
CHEMBL612657
 IC50 4.69 4.69 20400.0 1
SK-OV-3
CHEMBL614925
 IC50 4.69 4.69 20600.0 1
HUVEC
CHEMBL613979
 IC50 4.21 4.21 61900.0 1
L02
CHEMBL4296457
 IC50 4.18 4.18 66500.0 1
Fibroblast
CHEMBL5314315
 IC50 4.12 4.12 75900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 400.0 nM 6.4 Antiproliferative activity against human K562 cells assessed cell growth inhibit... 35367708
HCT-15 IC50 = 630.0 nM 6.2 Antiproliferative activity against human HCT-15 cells assessed cell growth inhib... 35367708
HCT-116 IC50 = 1080.0 nM 5.97 Antiproliferative activity against human HCT-116 cells assessed cell growth inhi... 35367708
HepG2 IC50 = 2200.0 nM 5.66 Antiproliferative activity against human HepG2 cells assessed cell growth inhibi... 35367708
Unchecked IC50 = 2300.0 nM 5.64 Antiproliferative activity against human Pancreatic cancer cells assessed cell g... 35367708
MGC-803 IC50 = 2330.0 nM 5.63 Antiproliferative activity against human MGC-803 cells assessed cell growth inhi... 35367708
Bel-7402 IC50 = 3370.0 nM 5.47 Antiproliferative activity against human Bel-7402 cells assessed cell growth inh... 35367708
MDA-MB-231 IC50 = 9100.0 nM 5.04 Antiproliferative activity against human MDA-MB-231 cells assessed cell growth i... 35367708
MCF7 IC50 = 11400.0 nM 4.94 Antiproliferative activity against human MCF7 cells assessed cell growth inhibit... 35367708
K562 IC50 = 13500.0 nM 4.87 Cytotoxicity against human K562 cells by MTT assay 25127868
DU-145 IC50 = 15300.0 nM 4.82 Antiproliferative activity against human DU-145 cells assessed cell growth inhib... 35367708
A549 IC50 = 16800.0 nM 4.78 Antiproliferative activity against human A549 cells assessed cell growth inhibit... 35367708
MCF7 IC50 = 17600.0 nM 4.75 Cytotoxicity against human MCF7 cells by MTT assay 25127868
CWR22R IC50 = 20400.0 nM 4.69 Antiproliferative activity against human 22Rv1 cells assessed cell growth inhibi... 35367708
SK-OV-3 IC50 = 20600.0 nM 4.69 Antiproliferative activity against human SK-OV-3 cells assessed cell growth inhi... 35367708
DU-145 IC50 = 30800.0 nM 4.51 Cytotoxicity against human DU145 cells by MTT assay 25127868
HUVEC IC50 = 61900.0 nM 4.21 Cytotoxicity against human HUVEC cells assessed cell growth inhibition incubated... 35367708
L02 IC50 = 66500.0 nM 4.18 Cytotoxicity against human HL7702 cells assessed cell growth inhibition incubate... 35367708
Fibroblast IC50 = 75900.0 nM 4.12 Cytotoxicity against human skin fibroblast cells assessed cell growth inhibition... 35367708

Literature References

PubMed DOI Target Context # Activities
35367708 10.1016/j.ejmech.2022.114314 MDA-MB-231 1
35367708 10.1016/j.ejmech.2022.114314 L02 1
35367708 10.1016/j.ejmech.2022.114314 Fibroblast 1
35367708 10.1016/j.ejmech.2022.114314 HUVEC 1
35367708 10.1016/j.ejmech.2022.114314 Unchecked 1
35367708 10.1016/j.ejmech.2022.114314 HepG2 1
35367708 10.1016/j.ejmech.2022.114314 SK-OV-3 1
35367708 10.1016/j.ejmech.2022.114314 K562 1
35367708 10.1016/j.ejmech.2022.114314 CWR22R 1
35367708 10.1016/j.ejmech.2022.114314 DU-145 1
25127868 10.1016/j.bmcl.2014.07.012 DU-145 1
35367708 10.1016/j.ejmech.2022.114314 MCF7 1
35367708 10.1016/j.ejmech.2022.114314 Bel-7402 1
35367708 10.1016/j.ejmech.2022.114314 MGC-803 1
35367708 10.1016/j.ejmech.2022.114314 A549 1
35367708 10.1016/j.ejmech.2022.114314 HCT-116 1
35367708 10.1016/j.ejmech.2022.114314 HCT-15 1
25127868 10.1016/j.bmcl.2014.07.012 ADMET 1
25127868 10.1016/j.bmcl.2014.07.012 K562 1
25127868 10.1016/j.bmcl.2014.07.012 MCF7 1

Data from ChEMBL 36 via Core Engine