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Compound Detail

CHEMBL4282960

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CC1(C)[C@H]2OC(=O)O[C@H]2[C@@H](O)[C@]2(C=O)[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)[C@@H](Cl)C[C@]4(O)C3=CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4282960
Phase Preclinical
Structure Type MOL
InChI Key CMWNDRSEHHSODA-XBJQJAEESA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

519.0
MW (Da)
3.32
ALogP
8
HBA
2
HBD
123.3
PSA (Ų)
0.26
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C27H31ClO8
MW 518.99
Aromatic Rings 1
Heavy Atoms 36
NP-Likeness 2.45

Activity Summary

EC50 11 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
786-0
CHEMBL613102
 EC50 6.46 6.46 350.0 1
SK-OV-3
CHEMBL614925
 EC50 6.28 6.28 530.0 1
NCI-H1975
CHEMBL614348
 EC50 6.23 6.23 590.0 1
HCT-116
CHEMBL394
 EC50 6.21 6.21 610.0 1
U-87 MG
CHEMBL614247
 EC50 6.21 6.21 610.0 1
MES-SA/Dx5
CHEMBL613827
 EC50 6.14 6.14 720.0 1
HUVEC
CHEMBL613979
 EC50 6.1 6.1 800.0 1
MES-SA
CHEMBL614343
 EC50 6.03 6.03 940.0 1
MCF7
CHEMBL387
 EC50 6.02 6.02 960.0 1
BXPC-3
CHEMBL614530
 EC50 6.0 6.0 1000.0 1
HepG2
CHEMBL395
 EC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
786-0 EC50 = 350.0 nM 6.46 Cytotoxicity against human 786-O cells assessed as decrease in cell viability af... 30369239
SK-OV-3 EC50 = 530.0 nM 6.28 Cytotoxicity against human SKOV3 cells assessed as decrease in cell viability af... 30369239
NCI-H1975 EC50 = 590.0 nM 6.23 Cytotoxicity against human NCI-H1975 cells assessed as decrease in cell viabilit... 30369239
HCT-116 EC50 = 610.0 nM 6.21 Cytotoxicity against human HCT116 cells assessed as decrease in cell viability a... 30369239
U-87 MG EC50 = 610.0 nM 6.21 Cytotoxicity against human U87MG cells assessed as decrease in cell viability af... 30369239
MES-SA/Dx5 EC50 = 720.0 nM 6.14 Cytotoxicity against human MES-SA/Dx5 cells assessed as decrease in cell viabili... 30369239
HUVEC EC50 = 800.0 nM 6.1 Cytotoxicity against human HUVEC cells assessed as decrease in cell viability af... 30369239
MES-SA EC50 = 940.0 nM 6.03 Cytotoxicity against human MESSA cells assessed as decrease in cell viability af... 30369239
MCF7 EC50 = 960.0 nM 6.02 Cytotoxicity against human MCF7 cells assessed as decrease in cell viability aft... 30369239
BXPC-3 EC50 = 1000.0 nM 6.0 Cytotoxicity against human BxPC3 cells assessed as decrease in cell viability af... 30369239
HepG2 EC50 = 1300.0 nM 5.89 Cytotoxicity against human HepG2 cells assessed as decrease in cell viability af... 30369239

Literature References

PubMed DOI Target Context # Activities
30369239 10.1021/acs.jnatprod.8b00736 Daudi 1
30369239 10.1021/acs.jnatprod.8b00736 CCRF S-180 1
30369239 10.1021/acs.jnatprod.8b00736 A549 1
30369239 10.1021/acs.jnatprod.8b00736 NCI-N87 1
30369239 10.1021/acs.jnatprod.8b00736 U-87 MG 1
30369239 10.1021/acs.jnatprod.8b00736 Unchecked 1
30369239 10.1021/acs.jnatprod.8b00736 LoVo 1
30369239 10.1021/acs.jnatprod.8b00736 BXPC-3 1
30369239 10.1021/acs.jnatprod.8b00736 MCF7 1
30369239 10.1021/acs.jnatprod.8b00736 HeLa 1
30369239 10.1021/acs.jnatprod.8b00736 THP-1 1
30369239 10.1021/acs.jnatprod.8b00736 BT-474 1
30369239 10.1021/acs.jnatprod.8b00736 786-0 1
30369239 10.1021/acs.jnatprod.8b00736 MES-SA/Dx5 1
30369239 10.1021/acs.jnatprod.8b00736 MES-SA 1
30369239 10.1021/acs.jnatprod.8b00736 HT-1080 1
30369239 10.1021/acs.jnatprod.8b00736 DU-145 1
30369239 10.1021/acs.jnatprod.8b00736 HepG2 1
30369239 10.1021/acs.jnatprod.8b00736 HCT-116 1
30369239 10.1021/acs.jnatprod.8b00736 PANC-1 1

Data from ChEMBL 36 via Core Engine