Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL199706

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc2c(CN3CCCC[C@H]3C)cc3cc(OC)c(OC)cc3c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL199706
Phase Preclinical
Structure Type MOL
InChI Key OKKDPOYOWHNUFM-MRXNPFEDSA-N
17
Targets
17
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
5.39
ALogP
4
HBA
0
HBD
30.9
PSA (Ų)
0.56
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29NO3
MW 379.50
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.31

Activity Summary

IC50 17 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 5.14 5.14 7270.0 1
PA-1
CHEMBL614949
 IC50 5.14 5.14 7270.0 1
TF-1
CHEMBL612552
 IC50 5.12 5.12 7650.0 1
A-431
CHEMBL614069
 IC50 5.09 5.09 8090.0 1
CTLL
CHEMBL614565
 IC50 5.09 5.09 8100.0 1
HCT-15
CHEMBL612263
 IC50 5.08 5.08 8330.0 1
MES-SA/Dx5
CHEMBL613827
 IC50 5.07 5.07 8460.0 1
MES-SA
CHEMBL614343
 IC50 5.04 5.04 9040.0 1
HT-1376
CHEMBL612258
 IC50 5.02 5.02 9510.0 1
A-375
CHEMBL613859
 IC50 5.0 5.0 10050.0 1
BT-20
CHEMBL613870
 IC50 4.96 4.96 10890.0 1
Daudi
CHEMBL614281
 IC50 4.92 4.92 12040.0 1
A549
CHEMBL392
 IC50 4.92 4.92 12020.0 1
KHOS/NP
CHEMBL612598
 IC50 4.85 4.85 13990.0 1
MAT-Ly-Lu
CHEMBL612579
 IC50 4.82 4.82 15000.0 1
Ramos
CHEMBL614629
 IC50 4.81 4.81 15500.0 1
HEK293
CHEMBL614818
 IC50 4.77 4.77 17080.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 7270.0 nM 5.14 Cytotoxicity against human hepatoma, HEPG2 cells 16236503
PA-1 IC50 = 7270.0 nM 5.14 Cytotoxicity against human ovarian teratocarcinoma, PA1 cells 16236503
TF-1 IC50 = 7650.0 nM 5.12 Cytotoxicity against human erythroleukemia TF1 cells 16236503
A-431 IC50 = 8090.0 nM 5.09 Cytotoxicity against human epidermoid carcinoma, A431 cells 16236503
CTLL IC50 = 8100.0 nM 5.09 Cytotoxicity against murine cytotoxic T cells, CTLL2 16236503
HCT-15 IC50 = 8330.0 nM 5.08 Cytotoxicity against human colon carcinoma, HCT15 cells 16236503
MES-SA/Dx5 IC50 = 8460.0 nM 5.07 Cytotoxicity against human uterine sarcoma, MES-SA-Dx5 cells derived from MES-SA 16236503
MES-SA IC50 = 9040.0 nM 5.04 Cytotoxicity against human uterine sarcoma, MES-SA cells 16236503
HT-1376 IC50 = 9510.0 nM 5.02 Cytotoxicity against human bladder carcinoma, HT1376 cells 16236503
A-375 IC50 = 10050.0 nM 5.0 Cytotoxicity against human melanoma, A375 cells 16236503
BT-20 IC50 = 10890.0 nM 4.96 Cytotoxicity against human breast carcinoma, BT20 cells 16236503
A549 IC50 = 12020.0 nM 4.92 Cytotoxicity against human lung carcinoma, A549 cells 16236503
Daudi IC50 = 12040.0 nM 4.92 Cytotoxicity against human Burkitt lymphoma, DAUDI cells 16236503
KHOS/NP IC50 = 13990.0 nM 4.85 Cytotoxicity against human osteosarcoma, KHOS-NP cells 16236503
MAT-Ly-Lu IC50 = 15000.0 nM 4.82 Cytotoxicity against rat prostate carcinoma, MatLyLu cells 16236503
Ramos IC50 = 15500.0 nM 4.81 Cytotoxicity against human Burkitt lymphoma, RAMOS cells 16236503
HEK293 IC50 = 17080.0 nM 4.77 Cytotoxicity against HEK293 cells 16236503

Literature References

PubMed DOI Target Context # Activities
16236503 10.1016/j.bmcl.2005.09.032 Rattus norvegicus 4
16236503 10.1016/j.bmcl.2005.09.032 HepG2 1
16236503 10.1016/j.bmcl.2005.09.032 CTLL 1
16236503 10.1016/j.bmcl.2005.09.032 MCF7 1
16236503 10.1016/j.bmcl.2005.09.032 MES-SA/Dx5 1
16236503 10.1016/j.bmcl.2005.09.032 MES-SA 1
16236503 10.1016/j.bmcl.2005.09.032 Daudi 1
16236503 10.1016/j.bmcl.2005.09.032 Ramos 1
16236503 10.1016/j.bmcl.2005.09.032 BUD-8 1
16236503 10.1016/j.bmcl.2005.09.032 HEK293 1
16236503 10.1016/j.bmcl.2005.09.032 TF-1 1
16236503 10.1016/j.bmcl.2005.09.032 PA-1 1
16236503 10.1016/j.bmcl.2005.09.032 HT-1376 1
16236503 10.1016/j.bmcl.2005.09.032 HCT-15 1
16236503 10.1016/j.bmcl.2005.09.032 A549 1
16236503 10.1016/j.bmcl.2005.09.032 A-375 1
16236503 10.1016/j.bmcl.2005.09.032 A-431 1
16236503 10.1016/j.bmcl.2005.09.032 KHOS/NP 1
16236503 10.1016/j.bmcl.2005.09.032 MAT-Ly-Lu 1
16236503 10.1016/j.bmcl.2005.09.032 BT-20 1

Data from ChEMBL 36 via Core Engine